3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate

C66H74Cl4N10O9 — CID 159634586

IUPAC3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
SMILESCCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.O=CCCc1cccc(Cl)c1
InChIInChI=1S/2C17H20ClN3O2.C16H17ClN2O2.C9H9ClO.C7H8N2O2/c2*1-2-23-21-17(22)16-12-15(8-10-20-16)19-9-4-6-13-5-3-7-14(18)11-13;1-21-16(20)15-11-14(7-9-19-15)18-8-3-5-12-4-2-6-13(17)10-12;10-9-5-1-3-8(7-9)4-2-6-11;1-11-7(10)6-4-5(8)2-3-9-6/h2*3,5,7-8,10-12H,2,4,6,9H2,1H3,(H,19,20)(H,21,22);2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19);1,3,5-7H,2,4H2;2-4H,1H3,(H2,8,9)
InChIKeyMPONGKBZWSWMIQ-UHFFFAOYSA-N
MW1293.19 g/mol
LogP13.41
Rot. Bonds26

About 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate

3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate (PubChem CID 159634586) has the molecular formula C66H74Cl4N10O9 and a molecular weight of 1293.19 g/mol. Its IUPAC name is 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Name3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
PubChem CID159634586
Molecular FormulaC66H74Cl4N10O9
Molecular Weight1293.19 g/mol
Exact Mass1290.44
IUPAC Name3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
SMILESCCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.O=CCCc1cccc(Cl)c1
InChIInChI=1S/2C17H20ClN3O2.C16H17ClN2O2.C9H9ClO.C7H8N2O2/c2*1-2-23-21-17(22)16-12-15(8-10-20-16)19-9-4-6-13-5-3-7-14(18)11-13;1-21-16(20)15-11-14(7-9-19-15)18-8-3-5-12-4-2-6-13(17)10-12;10-9-5-1-3-8(7-9)4-2-6-11;1-11-7(10)6-4-5(8)2-3-9-6/h2*3,5,7-8,10-12H,2,4,6,9H2,1H3,(H,19,20)(H,21,22);2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19);1,3,5-7H,2,4H2;2-4H,1H3,(H2,8,9)
InChIKeyMPONGKBZWSWMIQ-UHFFFAOYSA-N
XLogP13.41
TPSA260.00 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001293.19
LogP ≤ 513.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(1-benzylpiperidin-4-yl)methylamino]-N-ethoxypyridine-2-carboxamide;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;N-ethoxy-6-methylpyridine-2-carboxamide;N-ethoxy-4-[[3-(2-phenylethyl)phenyl]methylamino]pyridine-2-carboxamide;6-methyl-N-phenylmethoxypyridine-2-carboxamide;5-phenyl-N-phenylmethoxypyridine-2-carboxamide;trihydrochloride
CID 158038501
benzyl 3-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-azabicyclo[2.2.2]octane-2-carboxylate;methyl (2S)-2-(2-azabicyclo[2.2.2]octane-3-carbonylamino)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 158425494
bis(4-benzamido-N-hydroxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-benzamidopyridine-2-carboxylate
CID 158702726
6-Chloro-3-methylpyridine-2-carboxylic acid;ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylpyridine-2-carboxylate;ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylpyridine-2-carboxylate;4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylpyridine-2-carboxylic acid
CID 158975493
7-benzyl-2-chloro-5,6-dihydro-1,7-naphthyridin-8-one;7-benzyl-5,6-dihydro-1,7-naphthyridin-8-one;6,7-dihydro-5H-1,7-naphthyridin-8-one;methyl 7-benzyl-8-oxo-5,6-dihydro-1,7-naphthyridine-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-1,7-naphthyridine-2-carboxylate;methyl 5,6,7,8-tetrahydro-1,7-naphthyridine-2-carboxylate
CID 159274327
3-(3-chlorophenyl)propanal;4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate
CID 159575836
6-Chloro-3-methylpyridine-2-carboxylic acid;ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3-methylpyridine-2-carboxylate;ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylate;4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3-methylpyridine-2-carboxylic acid
CID 161095829
4-benzamido-N-hydroxypyridine-2-carboxamide;methyl 4-aminopyridine-2-carboxylate;methyl 4-benzamidopyridine-2-carboxylate
CID 161643881
Methyl 3-chloro-4-formylbenzoate;methyl 3-chloro-4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]benzoate;1-pyridin-4-ylpiperazine
CID 167691991
(5-amino-2-pyridinyl)methanol;5-[(3-chlorophenyl)methyl]-N-[6-(hydroxymethyl)-3-pyridinyl]pyridine-2-carboxamide;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate
CID 167694406

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?
The IUPAC name of 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate (CID 159634586) is 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate.
What is the SMILES notation for 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?
The canonical SMILES for 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate is CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.CCONC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(NCCCc2cccc(Cl)c2)ccn1.O=CCCc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?
The InChIKey is MPONGKBZWSWMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20ClN3O2.C16H17ClN2O2.C9H9ClO.C7H8N2O2/c2*1-2-23-21-17(22)16-12-15(8-10-20-16)19-9-4-6-13-5-3-7-14(18)11-13;1-21-16(20)15-11-14(7-9-19-15)18-8-3-5-12-4-2-6-13(17)10-12;10-9-5-1-3-8(7-9)4-2-6-11;1-11-7(10)6-4-5(8)2-3-9-6/h2*3,5,7-8,10-12H,2,4,6,9H2,1H3,(H,19,20)(H,21,22);2,4,6-7,9-11H,3,5,8H2,1H3,(H,18,19);1,3,5-7H,2,4H2;2-4H,1H3,(H2,8,9).
What are the key properties of 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate?
3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate has a molecular weight of 1293.19 g/mol, XLogP of 13.41, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)propanal;bis(4-[3-(3-chlorophenyl)propylamino]-N-ethoxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-[3-(3-chlorophenyl)propylamino]pyridine-2-carboxylate is sourced from PubChem (CID 159634586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).