N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide

C23H24N4O — CID 58653887

IUPACN-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H24N4O/c1-16-6-5-9-19(12-16)23(28)27-15-20-11-10-18(22(24)25)13-21(20)26-14-17-7-3-2-4-8-17/h2-13,26H,14-15H2,1H3,(H3,24,25)(H,27,28)
InChIKeySNFFXUASPJUVRD-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.82
Rot. Bonds7

About N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide

N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide (PubChem CID 58653887) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
PubChem CID58653887
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCc2ccccc2)c1
InChIInChI=1S/C23H24N4O/c1-16-6-5-9-19(12-16)23(28)27-15-20-11-10-18(22(24)25)13-21(20)26-14-17-7-3-2-4-8-17/h2-13,26H,14-15H2,1H3,(H3,24,25)(H,27,28)
InChIKeySNFFXUASPJUVRD-UHFFFAOYSA-N
XLogP3.82
TPSA91.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.82
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-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
CID 11221492
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
CID 87951271
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351

Frequently Asked Questions

What is the IUPAC name of N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide (CID 58653887) is N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCc2ccccc2)c1.
What is the InChIKey of N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide?
The InChIKey is SNFFXUASPJUVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c1-16-6-5-9-19(12-16)23(28)27-15-20-11-10-18(22(24)25)13-21(20)26-14-17-7-3-2-4-8-17/h2-13,26H,14-15H2,1H3,(H3,24,25)(H,27,28).
What are the key properties of N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide?
N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide has a molecular weight of 372.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide is sourced from PubChem (CID 58653887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).