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

C16H18N4O — CID 58653927

IUPACN-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(N)c1
InChIInChI=1S/C16H18N4O/c1-10-3-2-4-12(7-10)16(21)20-9-13-6-5-11(15(18)19)8-14(13)17/h2-8H,9,17H2,1H3,(H3,18,19)(H,20,21)
InChIKeyAHDVLVKDKLTMSB-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.79
Rot. Bonds4

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

N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide (PubChem CID 58653927) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
PubChem CID58653927
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC NameN-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(N)c1
InChIInChI=1S/C16H18N4O/c1-10-3-2-4-12(7-10)16(21)20-9-13-6-5-11(15(18)19)8-14(13)17/h2-8H,9,17H2,1H3,(H3,18,19)(H,20,21)
InChIKeyAHDVLVKDKLTMSB-UHFFFAOYSA-N
XLogP1.79
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
N-[(4-aminophenyl)methyl]-3-methylbenzamide
CID 60891807
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134
N-[[4-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 107231351
N-(2-aminopropyl)-3-methylbenzamide
CID 63733332
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
3-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]benzamide
CID 119811442
3-methyl-N-[[2-(3-methylphenyl)-3-pyridinyl]methyl]benzamide
CID 53148201
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide?
The IUPAC name of N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide (CID 58653927) is N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(N)c1.
What is the InChIKey of N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide?
The InChIKey is AHDVLVKDKLTMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10-3-2-4-12(7-10)16(21)20-9-13-6-5-11(15(18)19)8-14(13)17/h2-8H,9,17H2,1H3,(H3,18,19)(H,20,21).
What are the key properties of N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide?
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide has a molecular weight of 282.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide is sourced from PubChem (CID 58653927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).