4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid

C18H26N2O3 — CID 122029485

IUPAC4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-12(2)11-17(21)20-16-9-7-15(8-10-16)19-14-5-3-13(4-6-14)18(22)23/h7-10,12-14,19H,3-6,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBAAUZPGOXHOAKB-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.73
Rot. Bonds6

About 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid

4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid (PubChem CID 122029485) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
PubChem CID122029485
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)Nc1ccc(NC2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C18H26N2O3/c1-12(2)11-17(21)20-16-9-7-15(8-10-16)19-14-5-3-13(4-6-14)18(22)23/h7-10,12-14,19H,3-6,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyBAAUZPGOXHOAKB-UHFFFAOYSA-N
XLogP3.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(3-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 17193989
4-[[4-(4-bromoanilino)-4-oxobutan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 122039125
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
3-amino-N-[4-(oxan-4-ylamino)phenyl]butanamide
CID 119873635
N-[4-(3-methylbutanoylamino)phenyl]oxane-4-carboxamide
CID 30753597
N-[4-[[2-(cyclohexylamino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54816270
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42849978
N-(4-hydroxyphenyl)-3-methylbutanamide
CID 836029
3-methyl-N-[4-(methylamino)phenyl]butanamide
CID 63090374
N-[4-(cyclohexylamino)phenyl]propanamide
CID 43720651
N-[4-(cyclooctylamino)phenyl]propanamide
CID 43720606
3-methyl-N-[4-(phenylcarbamoylamino)phenyl]butanamide
CID 17193970

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid (CID 122029485) is 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid is CC(C)CC(=O)Nc1ccc(NC2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid?
The InChIKey is BAAUZPGOXHOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12(2)11-17(21)20-16-9-7-15(8-10-16)19-14-5-3-13(4-6-14)18(22)23/h7-10,12-14,19H,3-6,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid?
4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid has a molecular weight of 318.42 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylbutanoylamino)anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122029485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).