2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid

C18H26N2O4 — CID 86284227

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
SMILESCC(=O)N1CCCN(C(C(=O)O)c2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13(2)24-16-8-5-4-7-15(16)17(18(22)23)20-10-6-9-19(11-12-20)14(3)21/h4-5,7-8,13,17H,6,9-12H2,1-3H3,(H,22,23)
InChIKeyADLRNUDDONCEMR-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.15
Rot. Bonds5

About 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid

2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid (PubChem CID 86284227) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
PubChem CID86284227
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
SMILESCC(=O)N1CCCN(C(C(=O)O)c2ccccc2OC(C)C)CC1
InChIInChI=1S/C18H26N2O4/c1-13(2)24-16-8-5-4-7-15(16)17(18(22)23)20-10-6-9-19(11-12-20)14(3)21/h4-5,7-8,13,17H,6,9-12H2,1-3H3,(H,22,23)
InChIKeyADLRNUDDONCEMR-UHFFFAOYSA-N
XLogP2.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
CID 72936573
(2R)-2-(4-acetylpiperazin-1-yl)-2-(2,3-difluorophenyl)acetic acid
CID 97206232
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(4-phenylmethoxyphenyl)acetic acid
CID 97198243
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481
1-[4-[1-(2-hydroxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 82974185
(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
1-[4-(3-methyl-4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805532
(2R)-2-(2-ethoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97204701
(2R)-2-(2-propan-2-yloxyphenyl)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)piperidine-1-carbonyl]pyrrolidin-1-yl]acetic acid
CID 158164303
2-(4-acetylpiperazin-1-yl)-2-(4-methylphenyl)acetic acid
CID 84751142
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid (CID 86284227) is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid is CC(=O)N1CCCN(C(C(=O)O)c2ccccc2OC(C)C)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid?
The InChIKey is ADLRNUDDONCEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13(2)24-16-8-5-4-7-15(16)17(18(22)23)20-10-6-9-19(11-12-20)14(3)21/h4-5,7-8,13,17H,6,9-12H2,1-3H3,(H,22,23).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid?
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid has a molecular weight of 334.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid is sourced from PubChem (CID 86284227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).