4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine

C18H22N6O — CID 143158639

IUPAC4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
SMILESCN.[H]/N=C(\N)c1ccc(NCc2nc3ccc(C(C)=O)cc3[nH]2)cc1
InChIInChI=1S/C17H17N5O.CH5N/c1-10(23)12-4-7-14-15(8-12)22-16(21-14)9-20-13-5-2-11(3-6-13)17(18)19;1-2/h2-8,20H,9H2,1H3,(H3,18,19)(H,21,22);2H2,1H3
InChIKeyVYZUADSCUGYGTD-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.24
Rot. Bonds5

About 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine

4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine (PubChem CID 143158639) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine.

Molecular Properties

Compound Name4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
PubChem CID143158639
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
SMILESCN.[H]/N=C(\N)c1ccc(NCc2nc3ccc(C(C)=O)cc3[nH]2)cc1
InChIInChI=1S/C17H17N5O.CH5N/c1-10(23)12-4-7-14-15(8-12)22-16(21-14)9-20-13-5-2-11(3-6-13)17(18)19;1-2/h2-8,20H,9H2,1H3,(H3,18,19)(H,21,22);2H2,1H3
InChIKeyVYZUADSCUGYGTD-UHFFFAOYSA-N
XLogP2.24
TPSA133.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
CID 20649511
4-(1-aminoethenyl)-N-(1H-benzimidazol-2-ylmethyl)aniline
CID 59910528
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
4-[N-[[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]butanoic acid;hydrochloride
CID 70095801
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-4-methyl-1H-benzimidazol-5-yl]-1-(dimethylamino)-1-oxopropan-2-yl]amino]propanoic acid;hydrochloride
CID 70097726
2-[4-(4-carbamimidoylphenyl)phenyl]-3H-benzimidazole-5-carboximidamide
CID 5327049

Frequently Asked Questions

What is the IUPAC name of 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine?
The IUPAC name of 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine (CID 143158639) is 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine.
What is the SMILES notation for 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine?
The canonical SMILES for 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine is CN.[H]/N=C(\N)c1ccc(NCc2nc3ccc(C(C)=O)cc3[nH]2)cc1.
What is the InChIKey of 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine?
The InChIKey is VYZUADSCUGYGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O.CH5N/c1-10(23)12-4-7-14-15(8-12)22-16(21-14)9-20-13-5-2-11(3-6-13)17(18)19;1-2/h2-8,20H,9H2,1H3,(H3,18,19)(H,21,22);2H2,1H3.
What are the key properties of 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine?
4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine has a molecular weight of 338.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine is sourced from PubChem (CID 143158639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).