benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate

C27H31Cl2N5O4 — CID 67220711

IUPACbenzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2CN(C3CC3)CCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H31Cl2N5O4/c28-22-9-6-20(16-23(22)29)30-26(36)32-12-10-31(11-13-32)25(35)24-17-33(21-7-8-21)14-15-34(24)27(37)38-18-19-4-2-1-3-5-19/h1-6,9,16,21,24H,7-8,10-15,17-18H2,(H,30,36)
InChIKeyMUHPWCNFQIBKAD-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.15
Rot. Bonds5

About benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate

benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 67220711) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
PubChem CID67220711
Molecular FormulaC27H31Cl2N5O4
Molecular Weight560.48 g/mol
Exact Mass559.18
IUPAC Namebenzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2CN(C3CC3)CCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H31Cl2N5O4/c28-22-9-6-20(16-23(22)29)30-26(36)32-12-10-31(11-13-32)25(35)24-17-33(21-7-8-21)14-15-34(24)27(37)38-18-19-4-2-1-3-5-19/h1-6,9,16,21,24H,7-8,10-15,17-18H2,(H,30,36)
InChIKeyMUHPWCNFQIBKAD-UHFFFAOYSA-N
XLogP4.15
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyclopropyl-N-(3,4-dichlorophenyl)-2-phenylpiperazine-1-carboxamide
CID 90566886
4-(1-benzylpiperidine-4-carbonyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 11576501
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
N-(3-chloro-4-methylphenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 17185093
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 5194558
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
(2S)-1-[(3,4-dichlorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440407
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
N-(3,4-dichlorophenyl)-4-[[(3R)-1-(2-phenylethyl)piperidin-3-yl]methyl]piperazine-1-carboxamide
CID 11598084
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
CID 70843461
4-N-(3,4-dichlorophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26577149

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate (CID 67220711) is benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2CN(C3CC3)CCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is MUHPWCNFQIBKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c28-22-9-6-20(16-23(22)29)30-26(36)32-12-10-31(11-13-32)25(35)24-17-33(21-7-8-21)14-15-34(24)27(37)38-18-19-4-2-1-3-5-19/h1-6,9,16,21,24H,7-8,10-15,17-18H2,(H,30,36).
What are the key properties of benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate?
benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 560.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyclopropyl-2-[4-[(3,4-dichlorophenyl)carbamoyl]piperazine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 67220711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).