methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate

C24H29N3O3 — CID 19092298

IUPACmethyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C(=O)NCCCCN2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C24H29N3O3/c1-30-24(29)20-9-10-22(25)21(17-20)23(28)26-13-5-6-14-27-15-11-19(12-16-27)18-7-3-2-4-8-18/h2-4,7-11,17H,5-6,12-16,25H2,1H3,(H,26,28)
InChIKeyZTDZGLFAOUOWRZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.35
Rot. Bonds8

About methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate

methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate (PubChem CID 19092298) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
PubChem CID19092298
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namemethyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(N)c(C(=O)NCCCCN2CC=C(c3ccccc3)CC2)c1
InChIInChI=1S/C24H29N3O3/c1-30-24(29)20-9-10-22(25)21(17-20)23(28)26-13-5-6-14-27-15-11-19(12-16-27)18-7-3-2-4-8-18/h2-4,7-11,17H,5-6,12-16,25H2,1H3,(H,26,28)
InChIKeyZTDZGLFAOUOWRZ-UHFFFAOYSA-N
XLogP3.35
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-9H-fluorene-2-carboxamide
CID 15463157
methyl 4-amino-3-(2-methoxyethylcarbamoyl)benzoate
CID 89026105
4-(2-aminomorpholine-4-carbonyl)-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
CID 174415342
4-(morpholin-4-ylmethyl)-2-nitro-N-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]benzamide
CID 19092333
methyl 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4-methoxybenzoate
CID 19087699
N-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxamide
CID 50847202
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid
CID 19087658
3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 10474151
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582517
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582429
N-[2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzamide
CID 50975734

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate?
The IUPAC name of methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate (CID 19092298) is methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate is COC(=O)c1ccc(N)c(C(=O)NCCCCN2CC=C(c3ccccc3)CC2)c1.
What is the InChIKey of methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate?
The InChIKey is ZTDZGLFAOUOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-24(29)20-9-10-22(25)21(17-20)23(28)26-13-5-6-14-27-15-11-19(12-16-27)18-7-3-2-4-8-18/h2-4,7-11,17H,5-6,12-16,25H2,1H3,(H,26,28).
What are the key properties of methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate?
methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate has a molecular weight of 407.51 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butylcarbamoyl]benzoate is sourced from PubChem (CID 19092298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).