3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde

C24H31ClN4O4 — CID 142549584

IUPAC3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde
SMILESCNCC1CC(CC=O)C1.CO.COc1ccc(C#N)cc1CNc1ncc(C=O)cc1Cl
InChIInChI=1S/C15H12ClN3O2.C8H15NO.CH4O/c1-21-14-3-2-10(6-17)4-12(14)8-19-15-13(16)5-11(9-20)7-18-15;1-9-6-8-4-7(5-8)2-3-10;1-2/h2-5,7,9H,8H2,1H3,(H,18,19);3,7-9H,2,4-6H2,1H3;2H,1H3
InChIKeyCJLWYJSQHZCELG-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.47
Rot. Bonds9

About 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde

3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde (PubChem CID 142549584) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde.

Molecular Properties

Compound Name3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde
PubChem CID142549584
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde
SMILESCNCC1CC(CC=O)C1.CO.COc1ccc(C#N)cc1CNc1ncc(C=O)cc1Cl
InChIInChI=1S/C15H12ClN3O2.C8H15NO.CH4O/c1-21-14-3-2-10(6-17)4-12(14)8-19-15-13(16)5-11(9-20)7-18-15;1-9-6-8-4-7(5-8)2-3-10;1-2/h2-5,7,9H,8H2,1H3,(H,18,19);3,7-9H,2,4-6H2,1H3;2H,1H3
InChIKeyCJLWYJSQHZCELG-UHFFFAOYSA-N
XLogP3.47
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile
CID 142549585
6-amino-5-(trifluoromethyl)pyridine-3-carbaldehyde;3-ethyl-4-methoxybenzonitrile;methanol;2-[4-(methylaminomethyl)cyclohexyl]ethanol
CID 142549856
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
[5-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271011
4-methoxy-3-[[(3-methoxycyclobutyl)amino]methyl]benzonitrile
CID 114119316
3-[(4-bromo-3-chloroanilino)methyl]-4-methoxybenzonitrile
CID 107619778
3-methoxy-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 120875015
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
CID 113428864
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
3-[(2-chloro-6-formylphenoxy)methyl]-4-methoxybenzonitrile
CID 115955624
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78878862

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde?
The IUPAC name of 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde (CID 142549584) is 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde.
What is the SMILES notation for 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde?
The canonical SMILES for 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde is CNCC1CC(CC=O)C1.CO.COc1ccc(C#N)cc1CNc1ncc(C=O)cc1Cl.
What is the InChIKey of 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde?
The InChIKey is CJLWYJSQHZCELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C8H15NO.CH4O/c1-21-14-3-2-10(6-17)4-12(14)8-19-15-13(16)5-11(9-20)7-18-15;1-9-6-8-4-7(5-8)2-3-10;1-2/h2-5,7,9H,8H2,1H3,(H,18,19);3,7-9H,2,4-6H2,1H3;2H,1H3.
What are the key properties of 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde?
3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde has a molecular weight of 474.99 g/mol, XLogP of 3.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chloro-5-formyl-2-pyridinyl)amino]methyl]-4-methoxybenzonitrile;methanol;2-[3-(methylaminomethyl)cyclobutyl]acetaldehyde is sourced from PubChem (CID 142549584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).