(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid

C16H23NO4 — CID 93464327

IUPAC(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-20-12-7-8-13(14(11-12)21-2)15(16(18)19)17-9-5-3-4-6-10-17/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHHMLIZGYQSJKPU-HNNXBMFYSA-N
MW293.36 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid

(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid (PubChem CID 93464327) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
PubChem CID93464327
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
SMILESCOc1ccc([C@@H](C(=O)O)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-20-12-7-8-13(14(11-12)21-2)15(16(18)19)17-9-5-3-4-6-10-17/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyHHMLIZGYQSJKPU-HNNXBMFYSA-N
XLogP2.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylacetic acid
CID 40787042
2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
CID 72934013
N-[1-(2,4-dimethoxyphenyl)ethyl]azocane-1-carboxamide
CID 87004692
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
N-[3-[(R)-(2,4-dimethoxyphenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 34055813
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
1-[2-chloro-2-(2,4-dimethoxyphenyl)ethyl]piperidine
CID 82215428
(2S)-2-(4-ethoxyphenyl)-2-piperidin-1-ylacetic acid
CID 27378597
3-(4-methoxyphenyl)-2-piperidin-1-ylpropanoic acid
CID 82091210
2-(4-hydroxy-4-phenylpiperidin-1-yl)-2-(4-methoxy-2-methylphenyl)acetic acid
CID 72907311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid?
The IUPAC name of (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid (CID 93464327) is (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid is COc1ccc([C@@H](C(=O)O)N2CCCCCC2)c(OC)c1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid?
The InChIKey is HHMLIZGYQSJKPU-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-12-7-8-13(14(11-12)21-2)15(16(18)19)17-9-5-3-4-6-10-17/h7-8,11,15H,3-6,9-10H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid?
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid has a molecular weight of 293.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 93464327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).