(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide

C23H18N8O — CID 172977651

IUPAC(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C23H18N8O/c24-13-20(21(25)26)31-30-17-10-11-18-19(12-17)29-22(28-18)14-6-8-16(9-7-14)27-23(32)15-4-2-1-3-5-15/h1-12,30H,(H3,25,26)(H,27,32)(H,28,29)/b31-20+
InChIKeyKWWWPKRHGLYYPD-AJBULDERSA-N
MW422.45 g/mol
LogP3.71
Rot. Bonds6

About (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide (PubChem CID 172977651) has the molecular formula C23H18N8O and a molecular weight of 422.45 g/mol. Its IUPAC name is (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
PubChem CID172977651
Molecular FormulaC23H18N8O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C23H18N8O/c24-13-20(21(25)26)31-30-17-10-11-18-19(12-17)29-22(28-18)14-6-8-16(9-7-14)27-23(32)15-4-2-1-3-5-15/h1-12,30H,(H3,25,26)(H,27,32)(H,28,29)/b31-20+
InChIKeyKWWWPKRHGLYYPD-AJBULDERSA-N
XLogP3.71
TPSA155.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[[2-(4-hydroxy-3-methoxyphenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172979792
(1Z)-2-amino-N-[3-(6-bromo-1H-benzimidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172978953
N-[4-[6-(1,2,2-tricyanoethenylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
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(1Z)-2-amino-2-imino-N-[3-[(4-methoxyphenyl)carbamoyl]anilino]ethanimidoyl cyanide
CID 172976313
N-(2-pyridin-4-yl-3H-benzimidazol-5-yl)benzamide
CID 53371216
N-[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]-3,5-dichlorobenzamide
CID 20694943
N-[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]benzamide
CID 40617579
4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]benzamide
CID 2832124
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 2479214
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186
N-[2-(4-morpholin-4-ylphenyl)-3H-benzimidazol-5-yl]benzamide
CID 67686989
acetic acid;N-[4-[6-(cyclopropanecarbonylamino)-1H-benzimidazol-2-yl]phenyl]benzamide
CID 138393444

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide (CID 172977651) is (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
The InChIKey is KWWWPKRHGLYYPD-AJBULDERSA-N. The full InChI is InChI=1S/C23H18N8O/c24-13-20(21(25)26)31-30-17-10-11-18-19(12-17)29-22(28-18)14-6-8-16(9-7-14)27-23(32)15-4-2-1-3-5-15/h1-12,30H,(H3,25,26)(H,27,32)(H,28,29)/b31-20+.
What are the key properties of (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide has a molecular weight of 422.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[[2-(4-benzamidophenyl)-3H-benzimidazol-5-yl]amino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).