4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid

C20H18Cl2N2O2 — CID 174519473

IUPAC4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H18Cl2N2O2/c21-16-5-3-4-15(14-16)8-9-19(17-6-1-2-7-18(17)22)23-10-12-24(13-11-23)20(25)26/h1-7,14,19H,10-13H2,(H,25,26)
InChIKeyGWXCRESGDXJJLL-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.38
Rot. Bonds2

About 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid

4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid (PubChem CID 174519473) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid
PubChem CID174519473
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccccc2Cl)CC1
InChIInChI=1S/C20H18Cl2N2O2/c21-16-5-3-4-15(14-16)8-9-19(17-6-1-2-7-18(17)22)23-10-12-24(13-11-23)20(25)26/h1-7,14,19H,10-13H2,(H,25,26)
InChIKeyGWXCRESGDXJJLL-UHFFFAOYSA-N
XLogP4.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-ethynylbenzene;ethyl 4-[3-(3-chlorophenyl)-1-(6-methoxy-3-pyridinyl)prop-2-ynyl]piperazine-1-carboxylate
CID 87882076
2-(2-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350035
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
4-[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-(2-methylphenyl)prop-1-ynyl]benzamide
CID 102120695
1-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine;2,2-dimethylpropyl 4-[1-(3-chlorophenyl)pent-1-yn-3-yl]piperazine-1-carboxylate
CID 158338494
3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
(4-chloro-2-nitrophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 46579760
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
(4-benzhydrylpiperazin-1-yl)-[3-(2-phenylethynyl)phenyl]methanone
CID 2872605
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid (CID 174519473) is 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(C#Cc2cccc(Cl)c2)c2ccccc2Cl)CC1.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid?
The InChIKey is GWXCRESGDXJJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-16-5-3-4-15(14-16)8-9-19(17-6-1-2-7-18(17)22)23-10-12-24(13-11-23)20(25)26/h1-7,14,19H,10-13H2,(H,25,26).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid?
4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid has a molecular weight of 389.28 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(3-chlorophenyl)prop-2-ynyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174519473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).