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

C30H30N4O3 — CID 170951287

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc(C(CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)cc1
InChIInChI=1S/C30H30N4O3/c1-34(2)27-12-6-21(7-13-27)19-32-29(36)26-5-3-4-25(18-26)28(20-35)33-30(37)24-10-8-22(9-11-24)23-14-16-31-17-15-23/h3-18,28,35H,19-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyZVFHUTAILOUYLO-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.21
Rot. Bonds9

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

N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 170951287) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID170951287
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2cccc(C(CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)cc1
InChIInChI=1S/C30H30N4O3/c1-34(2)27-12-6-21(7-13-27)19-32-29(36)26-5-3-4-25(18-26)28(20-35)33-30(37)24-10-8-22(9-11-24)23-14-16-31-17-15-23/h3-18,28,35H,19-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyZVFHUTAILOUYLO-UHFFFAOYSA-N
XLogP4.21
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474999
N-[(4-methoxyphenyl)methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 170951274
methyl 4-[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]piperidine-1-carboxylate
CID 139400406
N-[4-(diethylamino)cyclohexyl]-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;N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[[3-(dimethylamino)phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;N-[[4-(dimethylamino)phenyl]methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide;3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)benzamide
CID 158820605
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxybenzamide
CID 17462321
N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzamide
CID 142337904
3-(dimethylamino)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107231911
N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673779
N-[(4-pyridin-4-ylphenyl)methyl]-9H-carbazole-2-carboxamide
CID 134144670
ethyl 3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]benzoate;methanol
CID 142337828
N-[[4-(dimethylamino)phenyl]methyl]-3-(tetrazol-1-yl)benzamide
CID 39192608

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 170951287) is N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is CN(C)c1ccc(CNC(=O)c2cccc(C(CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is ZVFHUTAILOUYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-34(2)27-12-6-21(7-13-27)19-32-29(36)26-5-3-4-25(18-26)28(20-35)33-30(37)24-10-8-22(9-11-24)23-14-16-31-17-15-23/h3-18,28,35H,19-20H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 494.60 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 170951287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).