2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide

C25H28N6O — CID 175826567

IUPAC2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide
SMILESCN1CC(N2CCN(c3nc4ccccc4n3C(=O)NCC#Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H28N6O/c1-28-18-21(19-28)29-14-16-30(17-15-29)24-27-22-11-5-6-12-23(22)31(24)25(32)26-13-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,13-19H2,1H3,(H,26,32)
InChIKeyRWZJNCXNMUDFPX-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.08
Rot. Bonds3

About 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide

2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide (PubChem CID 175826567) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound Name2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide
PubChem CID175826567
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide
SMILESCN1CC(N2CCN(c3nc4ccccc4n3C(=O)NCC#Cc3ccccc3)CC2)C1
InChIInChI=1S/C25H28N6O/c1-28-18-21(19-28)29-14-16-30(17-15-29)24-27-22-11-5-6-12-23(22)31(24)25(32)26-13-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,13-19H2,1H3,(H,26,32)
InChIKeyRWZJNCXNMUDFPX-UHFFFAOYSA-N
XLogP2.08
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 175826560
N-(3-phenylprop-2-ynyl)-4-piperidin-1-ylpiperidine-1-carboxamide
CID 56814231
N-benzyl-4-(1-methylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 651770
2-(4-methylpiperazin-1-yl)-N-[3-[1-(trifluoromethyl)cyclopropyl]propyl]benzimidazole-1-carboxamide
CID 175826573
2-(4-acetylpiperazin-1-yl)-N-[[1-(2-methylpropyl)cyclopropyl]methyl]benzimidazole-1-carboxamide
CID 175826630
(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(3-phenylprop-2-ynyl)piperidine-1-carboxamide
CID 94800955
2-(4-cyclopropyl-3-oxopiperazin-1-yl)-N-(3-phenylpropyl)benzimidazole-1-carboxamide
CID 175826540
1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]benzimidazole
CID 126893862
2-chloro-1-[2-(4-methylpiperidin-1-yl)benzimidazol-1-yl]ethanone
CID 66489703
1-(1-propylbenzimidazol-2-yl)piperidine-3-carboxylic acid
CID 42880083
4-(2-methyl-1,3-dioxolan-2-yl)-N-(3-phenylprop-2-ynyl)piperidine-1-carboxamide
CID 75390214
(2R)-N-(3-phenylprop-2-ynyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 98573367

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide?
The IUPAC name of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide (CID 175826567) is 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide.
What is the SMILES notation for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide?
The canonical SMILES for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide is CN1CC(N2CCN(c3nc4ccccc4n3C(=O)NCC#Cc3ccccc3)CC2)C1.
What is the InChIKey of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide?
The InChIKey is RWZJNCXNMUDFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-28-18-21(19-28)29-14-16-30(17-15-29)24-27-22-11-5-6-12-23(22)31(24)25(32)26-13-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,13-19H2,1H3,(H,26,32).
What are the key properties of 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide?
2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylazetidin-3-yl)piperazin-1-yl]-N-(3-phenylprop-2-ynyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 175826567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).