(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide

C12H19N3O — CID 108833701

IUPAC(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N1CCCC1
InChIInChI=1S/C12H19N3O/c1-2-3-6-14-12(16)11(9-13)10-15-7-4-5-8-15/h10H,2-8H2,1H3,(H,14,16)/b11-10-
InChIKeyVRBPCRBEZRBISJ-KHPPLWFESA-N
MW221.30 g/mol
LogP1.41
Rot. Bonds5

About (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide

(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide (PubChem CID 108833701) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
PubChem CID108833701
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\N1CCCC1
InChIInChI=1S/C12H19N3O/c1-2-3-6-14-12(16)11(9-13)10-15-7-4-5-8-15/h10H,2-8H2,1H3,(H,14,16)/b11-10-
InChIKeyVRBPCRBEZRBISJ-KHPPLWFESA-N
XLogP1.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108833594
1-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxamide
CID 98429495
tert-butyl 4-[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108833913
(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
2-cyano-3-morpholin-4-yl-N-propylprop-2-enamide
CID 71946765
(Z)-3-(azepan-1-yl)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833330
1-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperidine-4-carboxamide
CID 108820431
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
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide (CID 108833701) is (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide is CCCCNC(=O)/C(C#N)=C\N1CCCC1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
The InChIKey is VRBPCRBEZRBISJ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-3-6-14-12(16)11(9-13)10-15-7-4-5-8-15/h10H,2-8H2,1H3,(H,14,16)/b11-10-.
What are the key properties of (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide?
(Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide has a molecular weight of 221.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-pyrrolidin-1-ylprop-2-enamide is sourced from PubChem (CID 108833701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).