2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid

C17H24N2O5 — CID 72889820

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCCN(C(C)=O)CC2)c1OC
InChIInChI=1S/C17H24N2O5/c1-12(20)18-8-5-9-19(11-10-18)15(17(21)22)13-6-4-7-14(23-2)16(13)24-3/h4,6-7,15H,5,8-11H2,1-3H3,(H,21,22)
InChIKeyONFYGOYHLWNESE-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.38
Rot. Bonds5

About 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid

2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid (PubChem CID 72889820) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
PubChem CID72889820
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
SMILESCOc1cccc(C(C(=O)O)N2CCCN(C(C)=O)CC2)c1OC
InChIInChI=1S/C17H24N2O5/c1-12(20)18-8-5-9-19(11-10-18)15(17(21)22)13-6-4-7-14(23-2)16(13)24-3/h4,6-7,15H,5,8-11H2,1-3H3,(H,21,22)
InChIKeyONFYGOYHLWNESE-UHFFFAOYSA-N
XLogP1.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
CID 86284227
2-(2,3-dimethoxyphenyl)-2-(3-methylpiperidin-1-yl)acetic acid
CID 84747599
(2S)-2-(2,3-dimethoxyphenyl)-2-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]acetic acid
CID 97187301
(2R)-2-(4-acetylpiperazin-1-yl)-2-(2,3-difluorophenyl)acetic acid
CID 97206232
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
CID 72936573
1-(azepan-1-yl)-2-chloro-2-(2,3-dimethoxyphenyl)ethanone
CID 62225750
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)-2-(7-methoxy-1H-indol-3-yl)acetic acid
CID 29137217

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid (CID 72889820) is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid is COc1cccc(C(C(=O)O)N2CCCN(C(C)=O)CC2)c1OC.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid?
The InChIKey is ONFYGOYHLWNESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-12(20)18-8-5-9-19(11-10-18)15(17(21)22)13-6-4-7-14(23-2)16(13)24-3/h4,6-7,15H,5,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid?
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid is sourced from PubChem (CID 72889820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).