2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid

C17H24ClNO2 — CID 65087089

IUPAC2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid
SMILESCCC1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-13-4-3-5-15(9-6-13)19(12-17(20)21)16-10-7-14(18)8-11-16/h7-8,10-11,13,15H,2-6,9,12H2,1H3,(H,20,21)
InChIKeyNYNNYBXQSBBRBO-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid

2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid (PubChem CID 65087089) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid
PubChem CID65087089
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid
SMILESCCC1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-13-4-3-5-15(9-6-13)19(12-17(20)21)16-10-7-14(18)8-11-16/h7-8,10-11,13,15H,2-6,9,12H2,1H3,(H,20,21)
InChIKeyNYNNYBXQSBBRBO-UHFFFAOYSA-N
XLogP4.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
CID 65076537
2-(4-chloro-N-(3,4-dimethylcyclohexyl)anilino)acetic acid
CID 64739402
2-(N-cyclobutyl-4-methylanilino)acetic acid
CID 65059457
2-(4-chloro-N-(3-propan-2-ylcyclohexyl)anilino)acetic acid
CID 107450463
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
2-[4-chloro-N-(oxolan-3-yl)anilino]acetic acid
CID 63562630
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
2-(4-chloro-N-(2-propan-2-yloxan-4-yl)anilino)acetic acid
CID 65057802
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid (CID 65087089) is 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid is CCC1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid?
The InChIKey is NYNNYBXQSBBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-13-4-3-5-15(9-6-13)19(12-17(20)21)16-10-7-14(18)8-11-16/h7-8,10-11,13,15H,2-6,9,12H2,1H3,(H,20,21).
What are the key properties of 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid?
2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid has a molecular weight of 309.84 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid is sourced from PubChem (CID 65087089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).