N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C31H32N4O3 — CID 134474968

IUPACN-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)Cc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C31H32N4O3/c1-35(2)20-23-6-3-5-22(17-23)19-33-30(37)28-8-4-7-27(18-28)29(21-36)34-31(38)26-11-9-24(10-12-26)25-13-15-32-16-14-25/h3-18,29,36H,19-21H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1
InChIKeyADHXPHODRMAVGZ-GDLZYMKVSA-N
MW508.62 g/mol
LogP4.20
Rot. Bonds10

About N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134474968) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134474968
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC NameN-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)Cc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1
InChIInChI=1S/C31H32N4O3/c1-35(2)20-23-6-3-5-22(17-23)19-33-30(37)28-8-4-7-27(18-28)29(21-36)34-31(38)26-11-9-24(10-12-26)25-13-15-32-16-14-25/h3-18,29,36H,19-21H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1
InChIKeyADHXPHODRMAVGZ-GDLZYMKVSA-N
XLogP4.20
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134474968) is N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is CN(C)Cc1cccc(CNC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)c1.
What is the InChIKey of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is ADHXPHODRMAVGZ-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-35(2)20-23-6-3-5-22(17-23)19-33-30(37)28-8-4-7-27(18-28)29(21-36)34-31(38)26-11-9-24(10-12-26)25-13-15-32-16-14-25/h3-18,29,36H,19-21H2,1-2H3,(H,33,37)(H,34,38)/t29-/m1/s1.
What are the key properties of N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 508.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134474968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).