(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C14H21N3O — CID 108861069

IUPAC(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NC(C)CC
InChIInChI=1S/C14H21N3O/c1-5-8-17(9-6-2)14(18)13(10-15)11-16-12(4)7-3/h5-6,11-12,16H,1-2,7-9H2,3-4H3/b13-11-
InChIKeyVVGYNCQXEGIAQO-QBFSEMIESA-N
MW247.34 g/mol
LogP1.98
Rot. Bonds8

About (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861069) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861069
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NC(C)CC
InChIInChI=1S/C14H21N3O/c1-5-8-17(9-6-2)14(18)13(10-15)11-16-12(4)7-3/h5-6,11-12,16H,1-2,7-9H2,3-4H3/b13-11-
InChIKeyVVGYNCQXEGIAQO-QBFSEMIESA-N
XLogP1.98
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
(Z)-3-[1-(1-adamantyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861091
(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861104
(Z)-3-(butan-2-ylamino)-2-cyano-N-cyclohexyl-N-methylprop-2-enamide
CID 108830256
(Z)-3-[tert-butyl(ethyl)amino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861281
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861076
(Z)-2-cyano-3-(2,6-dimethylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861312
4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108861100
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108861168
(Z)-2-cyano-3-(2-hydroxyanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861125
(Z)-2-cyano-3-(3,5-dichloroanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861275

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861069) is (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=O)/C(C#N)=C\NC(C)CC.
What is the InChIKey of (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is VVGYNCQXEGIAQO-QBFSEMIESA-N. The full InChI is InChI=1S/C14H21N3O/c1-5-8-17(9-6-2)14(18)13(10-15)11-16-12(4)7-3/h5-6,11-12,16H,1-2,7-9H2,3-4H3/b13-11-.
What are the key properties of (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).