(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid

C21H30Cl2N4O3 — CID 69105361

IUPAC(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid
SMILESCCCC(C)N1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H30Cl2N4O3/c1-3-4-15(2)26-11-12-27(21(29)30)19(14-26)20(28)25-9-7-24(8-10-25)16-5-6-17(22)18(23)13-16/h5-6,13,15,19H,3-4,7-12,14H2,1-2H3,(H,29,30)/t15?,19-/m1/s1
InChIKeyBDQIGXPQBTYWGS-XCWJXAQQSA-N
MW457.40 g/mol
LogP3.49
Rot. Bonds5

About (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid

(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid (PubChem CID 69105361) has the molecular formula C21H30Cl2N4O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid
PubChem CID69105361
Molecular FormulaC21H30Cl2N4O3
Molecular Weight457.40 g/mol
Exact Mass456.17
IUPAC Name(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid
SMILESCCCC(C)N1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H30Cl2N4O3/c1-3-4-15(2)26-11-12-27(21(29)30)19(14-26)20(28)25-9-7-24(8-10-25)16-5-6-17(22)18(23)13-16/h5-6,13,15,19H,3-4,7-12,14H2,1-2H3,(H,29,30)/t15?,19-/m1/s1
InChIKeyBDQIGXPQBTYWGS-XCWJXAQQSA-N
XLogP3.49
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-4-tert-butyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 90990666
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(4R)-3-methyl-1,3-thiazolidin-4-yl]methanone
CID 72857510
tert-butyl (2R)-4-cyclopropyl-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 59846115
4-(4-pentan-2-ylpiperazin-1-yl)benzoic acid
CID 66975271
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
[(2R)-4-(1-cyclopropylethyl)piperazin-2-yl]-[4-(3,4-dichlorophenyl)piperazin-1-yl]methanone
CID 141317150
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperazin-2-ylmethanone;ethane
CID 143492010
tert-butyl [2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-prop-2-enylpiperazin-1-yl]sulfanylformate
CID 143491979
[4-(3,4-dichlorophenyl)piperazin-1-yl]-piperazin-2-ylmethanone;dihydrochloride
CID 67158369
1-(3,4-dichlorophenyl)-4-[(1R)-1-phenylethyl]piperazine
CID 7085144
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid (CID 69105361) is (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid is CCCC(C)N1CCN(C(=O)O)[C@@H](C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid?
The InChIKey is BDQIGXPQBTYWGS-XCWJXAQQSA-N. The full InChI is InChI=1S/C21H30Cl2N4O3/c1-3-4-15(2)26-11-12-27(21(29)30)19(14-26)20(28)25-9-7-24(8-10-25)16-5-6-17(22)18(23)13-16/h5-6,13,15,19H,3-4,7-12,14H2,1-2H3,(H,29,30)/t15?,19-/m1/s1.
What are the key properties of (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid?
(2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid has a molecular weight of 457.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-4-pentan-2-ylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69105361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).