ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate

C16H20BrNO3 — CID 60932818

IUPACethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H20BrNO3/c1-2-21-16(20)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H,18,19)
InChIKeyDMFCTGYCKGLMRX-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.30
Rot. Bonds4

About ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate

ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate (PubChem CID 60932818) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
PubChem CID60932818
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nameethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C16H20BrNO3/c1-2-21-16(20)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H,18,19)
InChIKeyDMFCTGYCKGLMRX-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[4-(methylamino)cyclohexyl]benzamide
CID 79110364
2-bromo-N-[4-[[4-[(2-bromobenzoyl)amino]cyclohexyl]methyl]cyclohexyl]benzamide
CID 3410866
2-bromo-N-[4-(carbamoylcarbamoyl)cyclohexyl]benzamide
CID 154739991
ethyl 4-[(2-chlorofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106685563
ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932946
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
ethyl 4-[(6-chloropyridine-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 62235259
ethyl 4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932820
methyl 4-[(2-bromobenzoyl)amino]piperidine-1-carboxylate
CID 47392152
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119738180
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
methyl 4-[(2,3-dihydroxybenzoyl)amino]cyclohexane-1-carboxylate
CID 114345140

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate (CID 60932818) is ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)c2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate?
The InChIKey is DMFCTGYCKGLMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-2-21-16(20)11-7-9-12(10-8-11)18-15(19)13-5-3-4-6-14(13)17/h3-6,11-12H,2,7-10H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate?
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 60932818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).