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

C24H27BrN4O4 — CID 24789848

IUPACethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1
InChIInChI=1S/C24H27BrN4O4/c1-4-33-23(31)15-9-11-29(12-10-15)19-14-21-20(27(2)24(32)28(21)3)13-18(19)26-22(30)16-7-5-6-8-17(16)25/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30)
InChIKeyOAUWZJSPRLRBFR-UHFFFAOYSA-N
MW515.41 g/mol
LogP3.67
Rot. Bonds5

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

ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate (PubChem CID 24789848) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
PubChem CID24789848
Molecular FormulaC24H27BrN4O4
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Nameethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1
InChIInChI=1S/C24H27BrN4O4/c1-4-33-23(31)15-9-11-29(12-10-15)19-14-21-20(27(2)24(32)28(21)3)13-18(19)26-22(30)16-7-5-6-8-17(16)25/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30)
InChIKeyOAUWZJSPRLRBFR-UHFFFAOYSA-N
XLogP3.67
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 1-[6-(furan-2-carbonylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 22433283
ethyl 1-[1,3-dimethyl-6-[(4-methylphenyl)carbamoylamino]-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 50791911
2-bromo-N-(1,4-dimethyl-2,3-dioxo-7-pyrrolidin-1-ylquinoxalin-6-yl)benzamide
CID 50791980
ethyl 1-[6-[(2,4-dimethylphenyl)carbamoylamino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 50791937
ethyl 1-[6-(benzenesulfonamido)-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate
CID 46390547
2-bromo-N-(1,4-dimethyl-7-morpholin-4-yl-2,3-dioxoquinoxalin-6-yl)benzamide
CID 41156605
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-fluorobenzamide
CID 40642475
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 60932818
3-[(2-chlorobenzoyl)amino]-4-(3-ethoxycarbonylpiperidin-1-yl)benzoic acid
CID 53052820
ethyl 1-[2-(2-bromoanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504290
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate (CID 24789848) is ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2Br)n(C)c(=O)n3C)CC1.
What is the InChIKey of ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
The InChIKey is OAUWZJSPRLRBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c1-4-33-23(31)15-9-11-29(12-10-15)19-14-21-20(27(2)24(32)28(21)3)13-18(19)26-22(30)16-7-5-6-8-17(16)25/h5-8,13-15H,4,9-12H2,1-3H3,(H,26,30).
What are the key properties of ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate?
ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate has a molecular weight of 515.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[(2-bromobenzoyl)amino]-1,3-dimethyl-2-oxobenzimidazol-5-yl]piperidine-4-carboxylate is sourced from PubChem (CID 24789848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).