methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate

C15H18ClN3O3 — CID 108906785

IUPACmethyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)N/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN3O3/c1-22-15(21)19-9-7-18(8-10-19)14(20)17-6-5-12-3-2-4-13(16)11-12/h2-6,11H,7-10H2,1H3,(H,17,20)/b6-5+
InChIKeyWCTQBXMGDWDRNW-AATRIKPKSA-N
MW323.78 g/mol
LogP2.40
Rot. Bonds2

About methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate

methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 108906785) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate
PubChem CID108906785
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Namemethyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)N/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H18ClN3O3/c1-22-15(21)19-9-7-18(8-10-19)14(20)17-6-5-12-3-2-4-13(16)11-12/h2-6,11H,7-10H2,1H3,(H,17,20)/b6-5+
InChIKeyWCTQBXMGDWDRNW-AATRIKPKSA-N
XLogP2.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(E)-2-(3-chlorophenyl)ethenyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108906730
4-(3-chlorophenyl)-N-[(E)-2-phenylethenyl]piperazine-1-carboxamide
CID 108903340
4-(3-chlorophenyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907438
4-acetyl-N-[(E)-2-(4-chlorophenyl)ethenyl]piperazine-1-carboxamide
CID 108908348
4-methyl-N-[(E)-2-(3-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108905426
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-[(E)-2-(3-methylphenyl)ethenyl]azepane-1-carboxamide
CID 108905455
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
N-[(E)-2-(3-methylphenyl)ethenyl]-4-methylsulfonylpiperazine-1-carboxamide
CID 108905663
4-(2,3-dimethylphenyl)-N-[(E)-2-(3-methoxyphenyl)ethenyl]piperazine-1-carboxamide
CID 108905964
N-[(E)-2-(3-methoxyphenyl)ethenyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108905995
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(3-methoxypropyl)urea
CID 108906477

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate (CID 108906785) is methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)N/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is WCTQBXMGDWDRNW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-22-15(21)19-9-7-18(8-10-19)14(20)17-6-5-12-3-2-4-13(16)11-12/h2-6,11H,7-10H2,1H3,(H,17,20)/b6-5+.
What are the key properties of methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate?
methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 323.78 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-2-(3-chlorophenyl)ethenyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108906785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).