ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C18H23N5O3 — CID 134914995

IUPACethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(N)=C(\C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H23N5O3/c1-2-26-18(25)23-10-8-22(9-11-23)16(20)15(12-19)17(24)21-13-14-6-4-3-5-7-14/h3-7H,2,8-11,13,20H2,1H3,(H,21,24)/b16-15+
InChIKeyPBXMVOWERDCJMJ-FOCLMDBBSA-N
MW357.41 g/mol
LogP0.77
Rot. Bonds5

About ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 134914995) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID134914995
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Nameethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(/C(N)=C(\C#N)C(=O)NCc2ccccc2)CC1
InChIInChI=1S/C18H23N5O3/c1-2-26-18(25)23-10-8-22(9-11-23)16(20)15(12-19)17(24)21-13-14-6-4-3-5-7-14/h3-7H,2,8-11,13,20H2,1H3,(H,21,24)/b16-15+
InChIKeyPBXMVOWERDCJMJ-FOCLMDBBSA-N
XLogP0.77
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
N-benzyl-2-cyano-3-hydroxypent-2-enamide
CID 140970102
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide
CID 3005136
ethyl 4-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530680
(Z)-3-(4-acetylpiperazin-1-yl)-N-benzyl-2-cyanoprop-2-enamide
CID 108842155
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
ethyl 4-[[6-(benzylcarbamoyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 109117873
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[2-[4-(benzylcarbamothioylamino)-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19447639
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 134914995) is ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C(N)=C(\C#N)C(=O)NCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is PBXMVOWERDCJMJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-2-26-18(25)23-10-8-22(9-11-23)16(20)15(12-19)17(24)21-13-14-6-4-3-5-7-14/h3-7H,2,8-11,13,20H2,1H3,(H,21,24)/b16-15+.
What are the key properties of ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 134914995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).