1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid

C16H22ClNO3 — CID 64563566

IUPAC1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c17-13-6-8-14(9-7-13)21-12-4-11-18-10-3-1-2-5-15(18)16(19)20/h6-9,15H,1-5,10-12H2,(H,19,20)
InChIKeyODLONTSJOBDXRJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.44
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid

1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid (PubChem CID 64563566) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
PubChem CID64563566
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO3/c17-13-6-8-14(9-7-13)21-12-4-11-18-10-3-1-2-5-15(18)16(19)20/h6-9,15H,1-5,10-12H2,(H,19,20)
InChIKeyODLONTSJOBDXRJ-UHFFFAOYSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
2-[1-[3-(4-chlorophenoxy)propyl]piperidin-2-yl]ethanol
CID 60690500
1-[2-(4-chlorophenoxy)acetyl]azepane-2-carboxylic acid
CID 64559752
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
(2S)-1-[2-(3-chlorophenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 167816033
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid (CID 64563566) is 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid?
The InChIKey is ODLONTSJOBDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-13-6-8-14(9-7-13)21-12-4-11-18-10-3-1-2-5-15(18)16(19)20/h6-9,15H,1-5,10-12H2,(H,19,20).
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid?
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid has a molecular weight of 311.81 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).