4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid

C17H23BrN2O3 — CID 122039125

IUPAC4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)Nc1ccc(Br)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-11(19-14-6-2-12(3-7-14)17(22)23)10-16(21)20-15-8-4-13(18)5-9-15/h4-5,8-9,11-12,14,19H,2-3,6-7,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyFMCIWKUGHWGXNB-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.40
Rot. Bonds6

About 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122039125) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID122039125
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESCC(CC(=O)Nc1ccc(Br)cc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H23BrN2O3/c1-11(19-14-6-2-12(3-7-14)17(22)23)10-16(21)20-15-8-4-13(18)5-9-15/h4-5,8-9,11-12,14,19H,2-3,6-7,10H2,1H3,(H,20,21)(H,22,23)
InChIKeyFMCIWKUGHWGXNB-UHFFFAOYSA-N
XLogP3.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
CID 122029485
3-(cyclopentylamino)-N-phenylbutanamide
CID 113218911
N-[4-[2-(cyclopropylamino)propyl]phenyl]propanamide
CID 82262619
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
N-[4-[3-(ethylamino)butanoylamino]phenyl]cyclopropanecarboxamide
CID 62839619
(3S)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-N-(4-methylphenyl)butanamide
CID 9453372
N-[4-(3-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 17193989
N-(4-bromophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670352
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
N-(4-bromophenyl)-3-(cyclopropylamino)propanamide
CID 60723258
4-N-(4-bromophenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145333
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 122039125) is 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid is CC(CC(=O)Nc1ccc(Br)cc1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is FMCIWKUGHWGXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-11(19-14-6-2-12(3-7-14)17(22)23)10-16(21)20-15-8-4-13(18)5-9-15/h4-5,8-9,11-12,14,19H,2-3,6-7,10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122039125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).