1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide

C14H22N4O2 — CID 98429495

IUPAC1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C14H22N4O2/c1-2-3-6-17-14(20)12(9-15)10-18-7-4-11(5-8-18)13(16)19/h10-11H,2-8H2,1H3,(H2,16,19)(H,17,20)/b12-10-
InChIKeyVSZHINJVYQPGCO-BENRWUELSA-N
MW278.36 g/mol
LogP0.51
Rot. Bonds6

About 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide

1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (PubChem CID 98429495) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
PubChem CID98429495
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
SMILESCCCCNC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1
InChIInChI=1S/C14H22N4O2/c1-2-3-6-17-14(20)12(9-15)10-18-7-4-11(5-8-18)13(16)19/h10-11H,2-8H2,1H3,(H2,16,19)(H,17,20)/b12-10-
InChIKeyVSZHINJVYQPGCO-BENRWUELSA-N
XLogP0.51
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
CID 108833701
1-[(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 108863165
1-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]piperidine-4-carboxamide
CID 47086138
ethyl 1-[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylate
CID 108854395
(Z)-N-butyl-2-cyano-3-(2,6-dimethylmorpholin-4-yl)prop-2-enamide
CID 108833590
(Z)-N-(3-butoxypropyl)-2-cyano-3-piperazin-1-ylprop-2-enamide
CID 108836899
(Z)-N-(3-butoxypropyl)-2-cyano-3-morpholin-4-ylprop-2-enamide
CID 108836963
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108837249

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide (CID 98429495) is 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide is CCCCNC(=O)/C(C#N)=C\N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
The InChIKey is VSZHINJVYQPGCO-BENRWUELSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-3-6-17-14(20)12(9-15)10-18-7-4-11(5-8-18)13(16)19/h10-11H,2-8H2,1H3,(H2,16,19)(H,17,20)/b12-10-.
What are the key properties of 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide?
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide has a molecular weight of 278.36 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide is sourced from PubChem (CID 98429495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).