2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid

C20H29N3O4 — CID 136548680

IUPAC2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCCOc1ccccc1N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1
InChIInChI=1S/C20H29N3O4/c1-2-27-18-9-4-3-7-16(18)21-11-13-22(14-12-21)17-8-5-6-10-23(20(17)26)15-19(24)25/h3-4,7,9,17H,2,5-6,8,10-15H2,1H3,(H,24,25)
InChIKeySKAHBYQDXRXYFG-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.67
Rot. Bonds6

About 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid

2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid (PubChem CID 136548680) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
PubChem CID136548680
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
SMILESCCOc1ccccc1N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1
InChIInChI=1S/C20H29N3O4/c1-2-27-18-9-4-3-7-16(18)21-11-13-22(14-12-21)17-8-5-6-10-23(20(17)26)15-19(24)25/h3-4,7,9,17H,2,5-6,8,10-15H2,1H3,(H,24,25)
InChIKeySKAHBYQDXRXYFG-UHFFFAOYSA-N
XLogP1.67
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylic acid
CID 6471615
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78782303
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
2-[3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 167750028
1-[6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 164929662
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
[4-(2-ethoxyphenyl)piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 119827324
1-cyclohexyl-4-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-phenylbutan-1-one;dihydrochloride
CID 22244113
[4-(2-ethoxyphenyl)piperazin-1-yl]-piperidin-3-ylmethanone
CID 119827264
(3R)-1-(4-fluorobenzoyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]azepan-2-one
CID 7777433
N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 19655264

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid (CID 136548680) is 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid is CCOc1ccccc1N1CCN(C2CCCCN(CC(=O)O)C2=O)CC1.
What is the InChIKey of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is SKAHBYQDXRXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-2-27-18-9-4-3-7-16(18)21-11-13-22(14-12-21)17-8-5-6-10-23(20(17)26)15-19(24)25/h3-4,7,9,17H,2,5-6,8,10-15H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid?
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 136548680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).