N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide

C27H34N6O2 — CID 50824034

IUPACN-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(Cc3nc4cc(C(=O)N5CCCC5)ccc4n3C)CC2)c1
InChIInChI=1S/C27H34N6O2/c1-19-14-20(2)16-22(15-19)28-27(35)33-12-10-31(11-13-33)18-25-29-23-17-21(6-7-24(23)30(25)3)26(34)32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3,(H,28,35)
InChIKeyGCQDQCOIYGJGQY-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.78
Rot. Bonds4

About N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide

N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide (PubChem CID 50824034) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
PubChem CID50824034
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC NameN-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2CCN(Cc3nc4cc(C(=O)N5CCCC5)ccc4n3C)CC2)c1
InChIInChI=1S/C27H34N6O2/c1-19-14-20(2)16-22(15-19)28-27(35)33-12-10-31(11-13-33)18-25-29-23-17-21(6-7-24(23)30(25)3)26(34)32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3,(H,28,35)
InChIKeyGCQDQCOIYGJGQY-UHFFFAOYSA-N
XLogP3.78
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50823957
(4-tert-butylphenyl)-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]methanone
CID 50822440
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
2-(3-fluorophenyl)-1-[4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazin-1-yl]ethanone
CID 50822576
1-ethyl-N,N-dimethyl-2-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzimidazole-5-carboxamide
CID 50823978
N-(4-fluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 20955791
N-[2-[(4-benzoylpiperazin-1-yl)methyl]-1-methylbenzimidazol-5-yl]thiophene-2-carboxamide
CID 17235984
3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104137
[2-(piperazin-1-ylmethyl)-1-propan-2-ylbenzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53214129
4-chloro-N-[1-methyl-2-[(4-propanoylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 17236030
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide (CID 50824034) is N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide is Cc1cc(C)cc(NC(=O)N2CCN(Cc3nc4cc(C(=O)N5CCCC5)ccc4n3C)CC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
The InChIKey is GCQDQCOIYGJGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-19-14-20(2)16-22(15-19)28-27(35)33-12-10-31(11-13-33)18-25-29-23-17-21(6-7-24(23)30(25)3)26(34)32-8-4-5-9-32/h6-7,14-17H,4-5,8-13,18H2,1-3H3,(H,28,35).
What are the key properties of N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide?
N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 50824034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).