ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

C18H26N4O4 — CID 108831020

IUPACethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\N2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C18H26N4O4/c1-3-26-18(25)15-4-6-22(7-5-15)17(24)16(12-19)13-20-8-10-21(11-9-20)14(2)23/h13,15H,3-11H2,1-2H3/b16-13-
InChIKeyPLFKHPLGQDYKDN-SSZFMOIBSA-N
MW362.43 g/mol
LogP0.36
Rot. Bonds4

About ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 108831020) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
PubChem CID108831020
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nameethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)/C(C#N)=C\N2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C18H26N4O4/c1-3-26-18(25)15-4-6-22(7-5-15)17(24)16(12-19)13-20-8-10-21(11-9-20)14(2)23/h13,15H,3-11H2,1-2H3/b16-13-
InChIKeyPLFKHPLGQDYKDN-SSZFMOIBSA-N
XLogP0.36
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.36
H-Bond Donors ≤ 50
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

ethyl 1-[(Z)-2-cyano-3-(4-methylpiperidin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108830995
ethyl 1-[(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831242
ethyl 1-[(Z)-2-cyano-3-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108831221
ethyl 1-[(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854768
ethyl 1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831005
methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108841342
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
ethyl 1-[(Z)-2-cyano-3-[(2-methylphenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831281
ethyl 1-[(Z)-2-cyano-3-(3-ethoxypropylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831001
ethyl 1-[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831245
2-[[(Z)-2-cyano-3-(4-ethoxycarbonylpiperidin-1-yl)-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108831032
ethyl 1-[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]piperidine-4-carboxylate
CID 108831217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate (CID 108831020) is ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)/C(C#N)=C\N2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is PLFKHPLGQDYKDN-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-3-26-18(25)15-4-6-22(7-5-15)17(24)16(12-19)13-20-8-10-21(11-9-20)14(2)23/h13,15H,3-11H2,1-2H3/b16-13-.
What are the key properties of ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 108831020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).