(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide

C15H19N3O — CID 108834405

IUPAC(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C)c1
InChIInChI=1S/C15H19N3O/c1-4-12(3)18-15(19)13(9-16)10-17-14-7-5-6-11(2)8-14/h5-8,10,12,17H,4H2,1-3H3,(H,18,19)/b13-10-
InChIKeySYMVNRHSAJNXPC-RAXLEYEMSA-N
MW257.34 g/mol
LogP2.73
Rot. Bonds5

About (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide

(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide (PubChem CID 108834405) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
PubChem CID108834405
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C)c1
InChIInChI=1S/C15H19N3O/c1-4-12(3)18-15(19)13(9-16)10-17-14-7-5-6-11(2)8-14/h5-8,10,12,17H,4H2,1-3H3,(H,18,19)/b13-10-
InChIKeySYMVNRHSAJNXPC-RAXLEYEMSA-N
XLogP2.73
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108834291
(Z)-N-butan-2-yl-2-cyano-3-(3-nitroanilino)prop-2-enamide
CID 108834391
(Z)-2-cyano-N-[1-(4-ethylphenyl)ethyl]-3-(3-methylanilino)prop-2-enamide
CID 108848511
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108834314
(Z)-2-cyano-3-(3-methylanilino)-N-(2-phenylacetyl)prop-2-enamide
CID 99902767
(Z)-2-cyano-3-(3-hydroxyanilino)-N-propan-2-ylprop-2-enamide
CID 108829464
(Z)-N-butan-2-yl-2-cyano-3-[4-(3-methylphenyl)piperazin-1-yl]prop-2-enamide
CID 108834560
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-(3-methylphenyl)prop-2-enamide
CID 108858599
(Z)-3-(4-bromoanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858457
3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]benzoic acid
CID 108839873

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide (CID 108834405) is (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1cccc(C)c1.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide?
The InChIKey is SYMVNRHSAJNXPC-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H19N3O/c1-4-12(3)18-15(19)13(9-16)10-17-14-7-5-6-11(2)8-14/h5-8,10,12,17H,4H2,1-3H3,(H,18,19)/b13-10-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide has a molecular weight of 257.34 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butan-2-yl-2-cyano-3-(3-methylanilino)prop-2-enamide is sourced from PubChem (CID 108834405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).