N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide

C25H23N7O — CID 54430796

IUPACN-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(CCc3nc4ccc(C(=O)NCc5ccccc5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C25H23N7O/c26-24(27)16-6-8-18-20(12-16)31-22(29-18)10-11-23-30-19-9-7-17(13-21(19)32-23)25(33)28-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H3,26,27)(H,28,33)(H,29,31)(H,30,32)
InChIKeyWHIDYLWJJCLPCZ-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.44
Rot. Bonds7

About N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide

N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 54430796) has the molecular formula C25H23N7O and a molecular weight of 437.51 g/mol. Its IUPAC name is N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID54430796
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC NameN-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc2nc(CCc3nc4ccc(C(=O)NCc5ccccc5)cc4[nH]3)[nH]c2c1
InChIInChI=1S/C25H23N7O/c26-24(27)16-6-8-18-20(12-16)31-22(29-18)10-11-23-30-19-9-7-17(13-21(19)32-23)25(33)28-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H3,26,27)(H,28,33)(H,29,31)(H,30,32)
InChIKeyWHIDYLWJJCLPCZ-UHFFFAOYSA-N
XLogP3.44
TPSA136.33 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
2-ethyl-N-(pyridin-4-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 110765531
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518
N-[(4-carbamimidoylphenyl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 73052491
4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
CID 143158639
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
5-[2-(1H-benzimidazol-2-yl)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 70114340
4-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-benzylbenzamide
CID 129067460
N-[(4-chlorophenyl)methyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789572
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide (CID 54430796) is N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc2nc(CCc3nc4ccc(C(=O)NCc5ccccc5)cc4[nH]3)[nH]c2c1.
What is the InChIKey of N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is WHIDYLWJJCLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c26-24(27)16-6-8-18-20(12-16)31-22(29-18)10-11-23-30-19-9-7-17(13-21(19)32-23)25(33)28-14-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H3,26,27)(H,28,33)(H,29,31)(H,30,32).
What are the key properties of N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide?
N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 437.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 54430796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).