ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C21H30ClN5O4 — CID 96564180

IUPACethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H30ClN5O4/c1-3-31-21(30)27-14-10-25(11-15-27)19(28)16(2)23-20(29)26-12-8-24(9-13-26)18-6-4-17(22)5-7-18/h4-7,16H,3,8-15H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyPVMURBSQIOTEQZ-MRXNPFEDSA-N
MW451.96 g/mol
LogP1.86
Rot. Bonds4

About ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 96564180) has the molecular formula C21H30ClN5O4 and a molecular weight of 451.96 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID96564180
Molecular FormulaC21H30ClN5O4
Molecular Weight451.96 g/mol
Exact Mass451.20
IUPAC Nameethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C21H30ClN5O4/c1-3-31-21(30)27-14-10-25(11-15-27)19(28)16(2)23-20(29)26-12-8-24(9-13-26)18-6-4-17(22)5-7-18/h4-7,16H,3,8-15H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyPVMURBSQIOTEQZ-MRXNPFEDSA-N
XLogP1.86
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 53367705
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 71829787
4-chloro-N-[1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]benzamide
CID 112760576
ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
ethyl 4-[2-(4-chlorophenyl)sulfanylpropanoyl]piperazine-1-carboxylate
CID 132899265
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]piperazine-1-carboxamide
CID 52898029
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CID 107022223
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 96564180) is ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is PVMURBSQIOTEQZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H30ClN5O4/c1-3-31-21(30)27-14-10-25(11-15-27)19(28)16(2)23-20(29)26-12-8-24(9-13-26)18-6-4-17(22)5-7-18/h4-7,16H,3,8-15H2,1-2H3,(H,23,29)/t16-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 451.96 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-[[4-(4-chlorophenyl)piperazine-1-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 96564180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).