3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea

C23H26ClN5O2 — CID 53104137

IUPAC3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-15-6-8-17(13-18(15)24)25-23(31)27(2)14-21-26-19-12-16(7-9-20(19)28(21)3)22(30)29-10-4-5-11-29/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,31)
InChIKeyCJGKLDGZPDECJQ-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.44
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea

3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea (PubChem CID 53104137) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
PubChem CID53104137
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)cc1Cl
InChIInChI=1S/C23H26ClN5O2/c1-15-6-8-17(13-18(15)24)25-23(31)27(2)14-21-26-19-12-16(7-9-20(19)28(21)3)22(30)29-10-4-5-11-29/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,31)
InChIKeyCJGKLDGZPDECJQ-UHFFFAOYSA-N
XLogP4.44
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(3-methylbutyl)-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea
CID 53104167
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
N-(3,5-dimethylphenyl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50824034
N-(1,3-benzodioxol-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50823957
3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 109056704
N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
CID 60557574
N-(2,3-dihydro-1H-inden-5-yl)-4-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]piperazine-1-carboxamide
CID 50794345
(3-chloro-4-methylphenyl)-pyrrolidin-1-ylmethanone
CID 1121352
2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 86810332
3-methoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 46344401
4-ethoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823927
4-cyclohexyl-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823840

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea (CID 53104137) is 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea is Cc1ccc(NC(=O)N(C)Cc2nc3cc(C(=O)N4CCCC4)ccc3n2C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
The InChIKey is CJGKLDGZPDECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-15-6-8-17(13-18(15)24)25-23(31)27(2)14-21-26-19-12-16(7-9-20(19)28(21)3)22(30)29-10-4-5-11-29/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,25,31).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea?
3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea has a molecular weight of 439.95 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-methyl-1-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]urea is sourced from PubChem (CID 53104137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).