ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate

C25H31N5O4 — CID 50791911

IUPACethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2NC(=O)Nc2ccc(C)cc2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C25H31N5O4/c1-5-34-23(31)17-10-12-30(13-11-17)20-15-22-21(28(3)25(33)29(22)4)14-19(20)27-24(32)26-18-8-6-16(2)7-9-18/h6-9,14-15,17H,5,10-13H2,1-4H3,(H2,26,27,32)
InChIKeyJXJDCRUGVLYJLQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.61
Rot. Bonds5

About ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate

ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate (PubChem CID 50791911) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
PubChem CID50791911
Molecular FormulaC25H31N5O4
Molecular Weight465.55 g/mol
Exact Mass465.24
IUPAC Nameethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2NC(=O)Nc2ccc(C)cc2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C25H31N5O4/c1-5-34-23(31)17-10-12-30(13-11-17)20-15-22-21(28(3)25(33)29(22)4)14-19(20)27-24(32)26-18-8-6-16(2)7-9-18/h6-9,14-15,17H,5,10-13H2,1-4H3,(H2,26,27,32)
InChIKeyJXJDCRUGVLYJLQ-UHFFFAOYSA-N
XLogP3.61
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[(2,4-dimethylphenyl)carbamoylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 50791937
ethyl 1-[6-(furan-2-carbonylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 22433283
ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 24789848
ethyl 1-[6-(benzenesulfonamido)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 46390547
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(3,5-dimethylphenyl)urea
CID 28867828
1-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-[(4-methylphenyl)methyl]urea
CID 22433853
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
1-(1,3-diethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-3-(4-ethoxyphenyl)urea
CID 46249182
ethyl 1-[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylate
CID 20886395
1-[(2S)-butan-2-yl]-3-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)urea
CID 95050232
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate (CID 50791911) is ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)Nc2ccc(C)cc2)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The InChIKey is JXJDCRUGVLYJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-5-34-23(31)17-10-12-30(13-11-17)20-15-22-21(28(3)25(33)29(22)4)14-19(20)27-24(32)26-18-8-6-16(2)7-9-18/h6-9,14-15,17H,5,10-13H2,1-4H3,(H2,26,27,32).
What are the key properties of ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 50791911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).