N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide

C25H31N5O2 — CID 50822579

IUPACN,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)CCc3ccccc3)CC1)n2C
InChIInChI=1S/C25H31N5O2/c1-27(2)25(32)20-10-11-22-21(17-20)26-23(28(22)3)18-29-13-15-30(16-14-29)24(31)12-9-19-7-5-4-6-8-19/h4-8,10-11,17H,9,12-16,18H2,1-3H3
InChIKeyYXFPYCCLQRWASX-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.55
Rot. Bonds6

About N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide

N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 50822579) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide
PubChem CID50822579
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)CCc3ccccc3)CC1)n2C
InChIInChI=1S/C25H31N5O2/c1-27(2)25(32)20-10-11-22-21(17-20)26-23(28(22)3)18-29-13-15-30(16-14-29)24(31)12-9-19-7-5-4-6-8-19/h4-8,10-11,17H,9,12-16,18H2,1-3H3
InChIKeyYXFPYCCLQRWASX-UHFFFAOYSA-N
XLogP2.55
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3-cyclopentylpropanoyl)piperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822515
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822596
N,N,1-trimethyl-2-[(4-propylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 20955787
N,N,1-trimethyl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 46379877
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 20955785
2-(3-fluorophenyl)-1-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 50822576
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50822527
1-methyl-2-(morpholin-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 83967724
1-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113073570
1-ethyl-2-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 50822466
N-benzyl-2-cyclopropyl-N,1-dimethylbenzimidazole-5-carboxamide
CID 110766019
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 50822440

Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide (CID 50822579) is N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide is CN(C)C(=O)c1ccc2c(c1)nc(CN1CCN(C(=O)CCc3ccccc3)CC1)n2C.
What is the InChIKey of N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is YXFPYCCLQRWASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-27(2)25(32)20-10-11-22-21(17-20)26-23(28(22)3)18-29-13-15-30(16-14-29)24(31)12-9-19-7-5-4-6-8-19/h4-8,10-11,17H,9,12-16,18H2,1-3H3.
What are the key properties of N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide?
N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-2-[[4-(3-phenylpropanoyl)piperazin-1-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 50822579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).