1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid

C16H22ClNO2 — CID 65085660

IUPAC1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
SMILESCCC1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-12-4-3-10-16(11-9-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyWCEZZVVVLJYORO-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.57
Rot. Bonds4

About 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid

1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid (PubChem CID 65085660) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
PubChem CID65085660
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
SMILESCCC1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)CC1
InChIInChI=1S/C16H22ClNO2/c1-2-12-4-3-10-16(11-9-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyWCEZZVVVLJYORO-UHFFFAOYSA-N
XLogP4.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 60992420
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
1-(3-bromoanilino)-4-ethylcyclohexane-1-carboxylic acid
CID 60992854
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
1-(4-ethylanilino)cyclohexane-1-carboxylic acid
CID 71564845
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65402506
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503
1-[(4,6-dimethylpyrimidin-2-yl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 61292663
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid (CID 65085660) is 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid is CCC1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)CC1.
What is the InChIKey of 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid?
The InChIKey is WCEZZVVVLJYORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-12-4-3-10-16(11-9-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,12,18H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid?
1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65085660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).