3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid

C23H31NO4 — CID 90304373

IUPAC3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid
SMILESCCOc1cccc(C(C)CC(CNc2ccccc2)CC(=O)O)c1OCC
InChIInChI=1S/C23H31NO4/c1-4-27-21-13-9-12-20(23(21)28-5-2)17(3)14-18(15-22(25)26)16-24-19-10-7-6-8-11-19/h6-13,17-18,24H,4-5,14-16H2,1-3H3,(H,25,26)
InChIKeyXFCZNGQMXCPRHQ-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.18
Rot. Bonds12

About 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid

3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid (PubChem CID 90304373) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid
PubChem CID90304373
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid
SMILESCCOc1cccc(C(C)CC(CNc2ccccc2)CC(=O)O)c1OCC
InChIInChI=1S/C23H31NO4/c1-4-27-21-13-9-12-20(23(21)28-5-2)17(3)14-18(15-22(25)26)16-24-19-10-7-6-8-11-19/h6-13,17-18,24H,4-5,14-16H2,1-3H3,(H,25,26)
InChIKeyXFCZNGQMXCPRHQ-UHFFFAOYSA-N
XLogP5.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
4-amino-3-(2-ethoxyphenyl)pentanoic acid
CID 66098544
4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
(2,3-diethoxyphenyl) acetate
CID 19833387
3-naphthalen-1-ylbutanoic acid
CID 43211329
4-[(2-ethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072787
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2S)-2-amino-2-(2,3-diethoxyphenyl)ethanol
CID 66515135
N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 43190017
2,3-diethoxyphenol;diphenylmethanone
CID 159024064
2-(3-bromoanilino)-2-(2-ethoxyphenyl)acetic acid
CID 60992710
3-(2,3,4-triethoxyphenyl)hexanoic acid
CID 83958183

Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid?
The IUPAC name of 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid (CID 90304373) is 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid.
What is the SMILES notation for 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid?
The canonical SMILES for 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid is CCOc1cccc(C(C)CC(CNc2ccccc2)CC(=O)O)c1OCC.
What is the InChIKey of 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid?
The InChIKey is XFCZNGQMXCPRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-4-27-21-13-9-12-20(23(21)28-5-2)17(3)14-18(15-22(25)26)16-24-19-10-7-6-8-11-19/h6-13,17-18,24H,4-5,14-16H2,1-3H3,(H,25,26).
What are the key properties of 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid?
3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid has a molecular weight of 385.50 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(2,3-diethoxyphenyl)hexanoic acid is sourced from PubChem (CID 90304373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).