2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid

C16H23ClN2O2 — CID 65076537

IUPAC2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
SMILESCCN1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-2-18-10-3-4-14(9-11-18)19(12-16(20)21)15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyKPGNPALEEOHOJE-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.11
Rot. Bonds5

About 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid

2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid (PubChem CID 65076537) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
PubChem CID65076537
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid
SMILESCCN1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-2-18-10-3-4-14(9-11-18)19(12-16(20)21)15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H,20,21)
InChIKeyKPGNPALEEOHOJE-UHFFFAOYSA-N
XLogP3.11
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-N-(4-ethylcycloheptyl)anilino)acetic acid
CID 65087089
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
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
3-(N-(1-ethylpiperidin-4-yl)-4-methylanilino)propanoic acid
CID 65059499
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
2-[4-chloro-N-(oxolan-3-yl)anilino]acetic acid
CID 63562630
2-(N-cyclopropyl-4-methylanilino)acetic acid
CID 103439947
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548263
2-(3-chloro-N-cyclopentylanilino)acetic acid
CID 60833680

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid (CID 65076537) is 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid is CCN1CCCC(N(CC(=O)O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid?
The InChIKey is KPGNPALEEOHOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-2-18-10-3-4-14(9-11-18)19(12-16(20)21)15-7-5-13(17)6-8-15/h5-8,14H,2-4,9-12H2,1H3,(H,20,21).
What are the key properties of 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid?
2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid has a molecular weight of 310.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(1-ethylazepan-4-yl)anilino)acetic acid is sourced from PubChem (CID 65076537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).