1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid

C21H23ClN2O4 — CID 69041209

IUPAC1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
SMILESCC(C)Oc1ccc(C(=O)N2CCN(c3ccccc3)CC2C(=O)O)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-14(2)28-19-9-8-15(12-17(19)22)20(25)24-11-10-23(13-18(24)21(26)27)16-6-4-3-5-7-16/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyUESATQYXTAYGSY-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.54
Rot. Bonds5

About 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid

1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid (PubChem CID 69041209) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
PubChem CID69041209
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
SMILESCC(C)Oc1ccc(C(=O)N2CCN(c3ccccc3)CC2C(=O)O)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-14(2)28-19-9-8-15(12-17(19)22)20(25)24-11-10-23(13-18(24)21(26)27)16-6-4-3-5-7-16/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyUESATQYXTAYGSY-UHFFFAOYSA-N
XLogP3.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(3-bromo-4-propan-2-yloxyphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 17175880
(3-chloro-4-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 807436
carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 91455080
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide
CID 141136379
(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804683
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
1-(3-chloro-4-propan-2-yloxyphenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82052943
(2R)-1-(3-chloro-5-methoxy-4-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 125148834
(2S)-1-acetyl-4-(4-chlorophenyl)piperazine-2-carboxylic acid
CID 59441072

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid (CID 69041209) is 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid is CC(C)Oc1ccc(C(=O)N2CCN(c3ccccc3)CC2C(=O)O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid?
The InChIKey is UESATQYXTAYGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-14(2)28-19-9-8-15(12-17(19)22)20(25)24-11-10-23(13-18(24)21(26)27)16-6-4-3-5-7-16/h3-9,12,14,18H,10-11,13H2,1-2H3,(H,26,27).
What are the key properties of 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid?
1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid has a molecular weight of 402.88 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69041209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).