N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide

C20H22N4O — CID 87941661

IUPACN-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)cc(CNC2(NC(=O)c3cccc4[nH]cnc34)CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-8-14(2)10-15(9-13)11-23-20(6-7-20)24-19(25)16-4-3-5-17-18(16)22-12-21-17/h3-5,8-10,12,23H,6-7,11H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyNXEKGHSXIVWRDO-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.19
Rot. Bonds5

About N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide

N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide (PubChem CID 87941661) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide
PubChem CID87941661
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC NameN-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide
SMILESCc1cc(C)cc(CNC2(NC(=O)c3cccc4[nH]cnc34)CC2)c1
InChIInChI=1S/C20H22N4O/c1-13-8-14(2)10-15(9-13)11-23-20(6-7-20)24-19(25)16-4-3-5-17-18(16)22-12-21-17/h3-5,8-10,12,23H,6-7,11H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyNXEKGHSXIVWRDO-UHFFFAOYSA-N
XLogP3.19
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide (CID 87941661) is N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide is Cc1cc(C)cc(CNC2(NC(=O)c3cccc4[nH]cnc34)CC2)c1.
What is the InChIKey of N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NXEKGHSXIVWRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-8-14(2)10-15(9-13)11-23-20(6-7-20)24-19(25)16-4-3-5-17-18(16)22-12-21-17/h3-5,8-10,12,23H,6-7,11H2,1-2H3,(H,21,22)(H,24,25).
What are the key properties of N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide?
N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-dimethylphenyl)methylamino]cyclopropyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 87941661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).