ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate

C17H20ClN5O3 — CID 134915064

IUPACethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=C\C#N)NC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN5O3/c1-2-26-17(25)23-11-9-22(10-12-23)15(7-8-19)21-16(24)20-14-5-3-13(18)4-6-14/h3-7H,2,9-12H2,1H3,(H2,20,21,24)/b15-7-
InChIKeyCGJRPCSQZYAUQU-CHHVJCJISA-N
MW377.83 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate

ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate (PubChem CID 134915064) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate
PubChem CID134915064
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Nameethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(=C\C#N)NC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H20ClN5O3/c1-2-26-17(25)23-11-9-22(10-12-23)15(7-8-19)21-16(24)20-14-5-3-13(18)4-6-14/h3-7H,2,9-12H2,1H3,(H2,20,21,24)/b15-7-
InChIKeyCGJRPCSQZYAUQU-CHHVJCJISA-N
XLogP2.60
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 4-[(Z)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108817479
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 109352825
ethyl 2-[(4-chlorophenyl)carbamoyl]diazinane-1-carboxylate
CID 12721837
ethyl 4-[6-[(4-chlorophenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109194209
ethyl 4-[bis(4-chlorophenyl)methyl]piperazine-1-carboxylate
CID 10318399
ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825682
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
ethyl 4-[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 2654330
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate (CID 134915064) is ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(=C\C#N)NC(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate?
The InChIKey is CGJRPCSQZYAUQU-CHHVJCJISA-N. The full InChI is InChI=1S/C17H20ClN5O3/c1-2-26-17(25)23-11-9-22(10-12-23)15(7-8-19)21-16(24)20-14-5-3-13(18)4-6-14/h3-7H,2,9-12H2,1H3,(H2,20,21,24)/b15-7-.
What are the key properties of ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate?
ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate has a molecular weight of 377.83 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-1-[(4-chlorophenyl)carbamoylamino]-2-cyanoethenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134915064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).