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

C15H18Cl2N2O3 — CID 72936573

IUPAC2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
SMILESCC(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O3/c1-10(20)18-5-2-6-19(8-7-18)14(15(21)22)12-4-3-11(16)9-13(12)17/h3-4,9,14H,2,5-8H2,1H3,(H,21,22)
InChIKeyTYOPDDXZNAOEOX-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.67
Rot. Bonds3

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

2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid (PubChem CID 72936573) has the molecular formula C15H18Cl2N2O3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
PubChem CID72936573
Molecular FormulaC15H18Cl2N2O3
Molecular Weight345.23 g/mol
Exact Mass344.07
IUPAC Name2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid
SMILESCC(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H18Cl2N2O3/c1-10(20)18-5-2-6-19(8-7-18)14(15(21)22)12-4-3-11(16)9-13(12)17/h3-4,9,14H,2,5-8H2,1H3,(H,21,22)
InChIKeyTYOPDDXZNAOEOX-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetic acid
CID 93297834
2-(4-acetylpiperazin-1-yl)-2-(2-chloro-5-methylphenyl)acetic acid
CID 86284847
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2-propan-2-yloxyphenyl)acetic acid
CID 86284227
propyl (2S)-2-(2,4-dichlorophenyl)-2-piperidin-1-ylacetate
CID 97355454
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,3-dimethoxyphenyl)acetic acid
CID 72889820
2-(azepan-1-yl)-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66157283
2-(2-bromo-5-chlorophenyl)-2-piperidin-1-ylacetic acid
CID 66157085
2-[4-(cyclopropylmethoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)acetic acid
CID 138045825
2-(2,4-dichlorophenyl)-N-(2,6-dimethylphenyl)-2-piperidin-1-ylacetamide
CID 3108201
(2R)-2-(4-acetylpiperazin-1-yl)-2-(2,3-difluorophenyl)acetic acid
CID 97206232
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-2-(3-ethylphenyl)acetic acid
CID 97207481

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid?
The IUPAC name of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid (CID 72936573) is 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid?
The canonical SMILES for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid is CC(=O)N1CCCN(C(C(=O)O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid?
The InChIKey is TYOPDDXZNAOEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3/c1-10(20)18-5-2-6-19(8-7-18)14(15(21)22)12-4-3-11(16)9-13(12)17/h3-4,9,14H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid?
2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid has a molecular weight of 345.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-1,4-diazepan-1-yl)-2-(2,4-dichlorophenyl)acetic acid is sourced from PubChem (CID 72936573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).