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

C17H24N2O3 — CID 97207481

IUPAC(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
SMILESCCc1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C17H24N2O3/c1-3-14-6-4-7-15(12-14)16(17(21)22)19-9-5-8-18(10-11-19)13(2)20/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyQXUBINZVADGERA-INIZCTEOSA-N
MW304.39 g/mol
LogP1.93
Rot. Bonds4

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

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid (PubChem CID 97207481) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
PubChem CID97207481
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
SMILESCCc1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1
InChIInChI=1S/C17H24N2O3/c1-3-14-6-4-7-15(12-14)16(17(21)22)19-9-5-8-18(10-11-19)13(2)20/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyQXUBINZVADGERA-INIZCTEOSA-N
XLogP1.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(butylcarbamoyl)phenyl]acetic acid
CID 97199710
2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 72923444
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
CID 97198243
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
CID 72936573
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
1-[4-[4-(3-fluorophenyl)butan-2-yl]-1,4-diazepan-1-yl]ethanone
CID 75520090
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
CID 86284227
2-(3-ethoxyphenyl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72916964
2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 72864642
(2R)-2-[3-(methoxymethyl)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetic acid
CID 97272990

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid?
The IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid (CID 97207481) is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid?
The canonical SMILES for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid is CCc1cccc([C@@H](C(=O)O)N2CCCN(C(C)=O)CC2)c1.
What is the InChIKey of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid?
The InChIKey is QXUBINZVADGERA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-3-14-6-4-7-15(12-14)16(17(21)22)19-9-5-8-18(10-11-19)13(2)20/h4,6-7,12,16H,3,5,8-11H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid?
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid has a molecular weight of 304.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid is sourced from PubChem (CID 97207481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).