N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide

C28H26N4O2 — CID 118213166

IUPACN-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(Cc3ccc(Cc4ccc[nH]c4=O)cc3)c2)cc1
InChIInChI=1S/C28H26N4O2/c29-26(30)23-12-10-21(11-13-23)18-32-28(34)24-4-1-3-22(17-24)15-19-6-8-20(9-7-19)16-25-5-2-14-31-27(25)33/h1-14,17H,15-16,18H2,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyDSVYSIDICQGSSC-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.77
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide

N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide (PubChem CID 118213166) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide
PubChem CID118213166
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(Cc3ccc(Cc4ccc[nH]c4=O)cc3)c2)cc1
InChIInChI=1S/C28H26N4O2/c29-26(30)23-12-10-21(11-13-23)18-32-28(34)24-4-1-3-22(17-24)15-19-6-8-20(9-7-19)16-25-5-2-14-31-27(25)33/h1-14,17H,15-16,18H2,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyDSVYSIDICQGSSC-UHFFFAOYSA-N
XLogP3.77
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
3-[[3-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyridin-2-one
CID 54336762
N-[(6-chloronaphthalen-2-yl)methyl]-5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212256
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
N-[(8-aminoquinolin-3-yl)methyl]-2-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-4-carboxamide
CID 118212715
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
N-[(5-amino-3-methylpyrazin-2-yl)methyl]-5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxamide
CID 118212500
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
N-benzyl-2-[(4-carbamimidoylphenyl)methyl]-1,7-dimethylbenzimidazole-5-carboxamide;hydrochloride
CID 70255602
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide (CID 118213166) is N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc(Cc3ccc(Cc4ccc[nH]c4=O)cc3)c2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide?
The InChIKey is DSVYSIDICQGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c29-26(30)23-12-10-21(11-13-23)18-32-28(34)24-4-1-3-22(17-24)15-19-6-8-20(9-7-19)16-25-5-2-14-31-27(25)33/h1-14,17H,15-16,18H2,(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide?
N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide has a molecular weight of 450.54 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide is sourced from PubChem (CID 118213166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).