methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide

C31H33N3O5 — CID 142337903

IUPACmethanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCO.COCCOc1cccc(CNC(=O)c2cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C30H29N3O4.CH4O/c1-36-16-17-37-28-7-3-5-23(19-28)21-33-30(35)27-6-2-4-22(18-27)20-32-29(34)26-10-8-24(9-11-26)25-12-14-31-15-13-25;1-2/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,34)(H,33,35);2H,1H3
InChIKeyPFAYSQCLVOJICC-UHFFFAOYSA-N
MW527.62 g/mol
LogP4.24
Rot. Bonds11

About methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide

methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (PubChem CID 142337903) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound Namemethanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
PubChem CID142337903
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Namemethanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
SMILESCO.COCCOc1cccc(CNC(=O)c2cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C30H29N3O4.CH4O/c1-36-16-17-37-28-7-3-5-23(19-28)21-33-30(35)27-6-2-4-22(18-27)20-32-29(34)26-10-8-24(9-11-26)25-12-14-31-15-13-25;1-2/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,34)(H,33,35);2H,1H3
InChIKeyPFAYSQCLVOJICC-UHFFFAOYSA-N
XLogP4.24
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
Ave-0118
CID 9811357
Wwl70
CID 17759121
4-fluoro-3-[2-(4-methylphenyl)ethoxy]-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 23396292
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-Methyl-N-((2-(1-(2-(methylamino)ethyl)piperidin-4-yl)pyridin-4-yl)methyl)-3-phenoxybenzamide
CID 122707126
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
ROCK inhibitor-2
CID 51003130
4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68513301
N-((2,4-dimethylphenyl)(phenyl)methyl)-2-(4-(2-hydroxy-2-(2-methylpyridin-3-yl)ethoxy)phenyl)acetamide
CID 71494750
6-ethyl-N-[(1R)-1-(3-methoxyphenyl)ethyl]-6H-isochromeno[3,4-c] pyridine-8-carboxamide
CID 86566735
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444

Frequently Asked Questions

What is the IUPAC name of methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide (CID 142337903) is methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide.
What is the SMILES notation for methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is CO.COCCOc1cccc(CNC(=O)c2cccc(CNC(=O)c3ccc(-c4ccncc4)cc3)c2)c1.
What is the InChIKey of methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is PFAYSQCLVOJICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O4.CH4O/c1-36-16-17-37-28-7-3-5-23(19-28)21-33-30(35)27-6-2-4-22(18-27)20-32-29(34)26-10-8-24(9-11-26)25-12-14-31-15-13-25;1-2/h2-15,18-19H,16-17,20-21H2,1H3,(H,32,34)(H,33,35);2H,1H3.
What are the key properties of methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide?
methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 527.62 g/mol, XLogP of 4.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 142337903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).