2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide

C22H21N5O — CID 87951271

IUPAC2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C22H21N5O/c23-20(24)15-10-8-14(9-11-15)13-27-22(28)19-7-2-1-6-18(19)16-4-3-5-17(12-16)21(25)26/h1-12H,13H2,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyLCMLXVXLFINLKM-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.85
Rot. Bonds6

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

2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide (PubChem CID 87951271) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
PubChem CID87951271
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C22H21N5O/c23-20(24)15-10-8-14(9-11-15)13-27-22(28)19-7-2-1-6-18(19)16-4-3-5-17(12-16)21(25)26/h1-12H,13H2,(H3,23,24)(H3,25,26)(H,27,28)
InChIKeyLCMLXVXLFINLKM-UHFFFAOYSA-N
XLogP2.85
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.85
H-Bond Donors ≤ 55
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

N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
N-[(4-carbamimidoylphenyl)methyl]-2-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 73052178
benzyl 3-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoate
CID 22626543
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
N-benzyl-2-[3-(methylcarbamoyl)phenyl]benzamide
CID 171673970
N-(4-carbamimidoylphenyl)-2-[2-(3-carbamimidoylphenyl)phenyl]acetamide
CID 87951181
2-(3,4-dichlorophenyl)-N-[[4-(N'-methylcarbamimidoyl)phenyl]methyl]benzamide
CID 144564216
N-[(4-carbamimidoylphenyl)methyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 24856375
N-[(4-carbamimidoylphenyl)methyl]-4-fluoro-2-(4-sulfamoylphenyl)benzamide
CID 73052015
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-[(4-carbamimidoylphenyl)methyl]-6-(2-oxoethylamino)naphthalene-1-carboxamide
CID 173306551
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide?
The IUPAC name of 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide (CID 87951271) is 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide.
What is the SMILES notation for 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide?
The canonical SMILES for 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide is [H]/N=C(\N)c1ccc(CNC(=O)c2ccccc2-c2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide?
The InChIKey is LCMLXVXLFINLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-20(24)15-10-8-14(9-11-15)13-27-22(28)19-7-2-1-6-18(19)16-4-3-5-17(12-16)21(25)26/h1-12H,13H2,(H3,23,24)(H3,25,26)(H,27,28).
What are the key properties of 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide?
2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide has a molecular weight of 371.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamimidoylphenyl)-N-[(4-carbamimidoylphenyl)methyl]benzamide is sourced from PubChem (CID 87951271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).