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

C17H23N3O — CID 108834314

IUPAC(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C
InChIInChI=1S/C17H23N3O/c1-5-13(4)20-17(21)14(10-18)11-19-16-9-7-6-8-15(16)12(2)3/h6-9,11-13,19H,5H2,1-4H3,(H,20,21)/b14-11-
InChIKeyJEGDDFJEPVIZHB-KAMYIIQDSA-N
MW285.39 g/mol
LogP3.54
Rot. Bonds6

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

(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide (PubChem CID 108834314) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
PubChem CID108834314
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C
InChIInChI=1S/C17H23N3O/c1-5-13(4)20-17(21)14(10-18)11-19-16-9-7-6-8-15(16)12(2)3/h6-9,11-13,19H,5H2,1-4H3,(H,20,21)/b14-11-
InChIKeyJEGDDFJEPVIZHB-KAMYIIQDSA-N
XLogP3.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.54
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

2-[[(Z)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enoyl]amino]acetic acid
CID 108843944
(Z)-N-butan-2-yl-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108834437
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108851777
(Z)-N-(4-bromophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108815713
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108862908
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-methylanilino)prop-2-enamide
CID 108834405
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108821666
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824649
(Z)-3-[(2-bromophenyl)methylamino]-N-butan-2-yl-2-cyanoprop-2-enamide
CID 108834620

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide (CID 108834314) is (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\Nc1ccccc1C(C)C.
What is the InChIKey of (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
The InChIKey is JEGDDFJEPVIZHB-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-13(4)20-17(21)14(10-18)11-19-16-9-7-6-8-15(16)12(2)3/h6-9,11-13,19H,5H2,1-4H3,(H,20,21)/b14-11-.
What are the key properties of (Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide?
(Z)-N-butan-2-yl-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide has a molecular weight of 285.39 g/mol, XLogP of 3.54, 6 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-(2-propan-2-ylanilino)prop-2-enamide is sourced from PubChem (CID 108834314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).