2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide

C19H21N5O — CID 68701798

IUPAC2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(N4CCCNCC4)cc3)nc12
InChIInChI=1S/C19H21N5O/c20-18(25)15-3-1-4-16-17(15)23-19(22-16)13-5-7-14(8-6-13)24-11-2-9-21-10-12-24/h1,3-8,21H,2,9-12H2,(H2,20,25)(H,22,23)
InChIKeyFOUJPLPRSKJFOT-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.13
Rot. Bonds3

About 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide

2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide (PubChem CID 68701798) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
PubChem CID68701798
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
SMILESNC(=O)c1cccc2[nH]c(-c3ccc(N4CCCNCC4)cc3)nc12
InChIInChI=1S/C19H21N5O/c20-18(25)15-3-1-4-16-17(15)23-19(22-16)13-5-7-14(8-6-13)24-11-2-9-21-10-12-24/h1,3-8,21H,2,9-12H2,(H2,20,25)(H,22,23)
InChIKeyFOUJPLPRSKJFOT-UHFFFAOYSA-N
XLogP2.13
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]-1H-benzimidazole-4-carboxamide
CID 68701768
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole-4-carboxamide
CID 18428086
2-[4-(1-methylpyrazol-3-yl)phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 44542664
4-(1,4-diazepan-1-yl)benzamide;hydrochloride
CID 68552362
2-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1H-benzimidazole-4-carboxamide
CID 24825799
2-[6-(4-propyl-1,4-diazepan-1-yl)-3-pyridinyl]-1H-benzimidazole-4-carboxamide
CID 23432943
2-(1,4-diazepan-1-yl)-1-propan-2-ylbenzimidazole-4-carboxamide
CID 18428034
2-[4-(2-oxoazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxylic acid
CID 58073825
2-[3-(2-piperidin-1-ylethyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 18676129
2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 16793315
2-piperazin-1-yl-6-pyrrolidin-1-yl-1H-benzimidazole-4-carboxamide
CID 18428097
2-(azepan-4-yl)-1H-benzimidazole-4-carboxamide
CID 25190722

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide (CID 68701798) is 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide is NC(=O)c1cccc2[nH]c(-c3ccc(N4CCCNCC4)cc3)nc12.
What is the InChIKey of 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is FOUJPLPRSKJFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c20-18(25)15-3-1-4-16-17(15)23-19(22-16)13-5-7-14(8-6-13)24-11-2-9-21-10-12-24/h1,3-8,21H,2,9-12H2,(H2,20,25)(H,22,23).
What are the key properties of 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide?
2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 2.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-diazepan-1-yl)phenyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 68701798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).