(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

C22H33N3O — CID 108849394

IUPAC(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C
InChIInChI=1S/C22H33N3O/c1-7-18-10-9-11-19(8-2)21(18)24-22(26)20(12-23)15-25(13-16(3)4)14-17(5)6/h9-11,15-17H,7-8,13-14H2,1-6H3,(H,24,26)/b20-15-
InChIKeyVTOWPQQJZSSLGX-HKWRFOASSA-N
MW355.53 g/mol
LogP4.77
Rot. Bonds9

About (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide

(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (PubChem CID 108849394) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
PubChem CID108849394
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
SMILESCCc1cccc(CC)c1NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C
InChIInChI=1S/C22H33N3O/c1-7-18-10-9-11-19(8-2)21(18)24-22(26)20(12-23)15-25(13-16(3)4)14-17(5)6/h9-11,15-17H,7-8,13-14H2,1-6H3,(H,24,26)/b20-15-
InChIKeyVTOWPQQJZSSLGX-HKWRFOASSA-N
XLogP4.77
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
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

(Z)-2-cyano-3-(dipropylamino)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850857
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826740
(Z)-2-cyano-3-(dibutylamino)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850816
2-[[(Z)-2-cyano-3-(2,6-diethylanilino)-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849220
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826367
(Z)-N-benzhydryl-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enamide
CID 108840497
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849155
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849305
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850855
(Z)-3-(4-aminoanilino)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849148
(Z)-3-[bis(2-methylpropyl)amino]-N-tert-butyl-2-cyanoprop-2-enamide
CID 108837886
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide (CID 108849394) is (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is CCc1cccc(CC)c1NC(=O)/C(C#N)=C\N(CC(C)C)CC(C)C.
What is the InChIKey of (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
The InChIKey is VTOWPQQJZSSLGX-HKWRFOASSA-N. The full InChI is InChI=1S/C22H33N3O/c1-7-18-10-9-11-19(8-2)21(18)24-22(26)20(12-23)15-25(13-16(3)4)14-17(5)6/h9-11,15-17H,7-8,13-14H2,1-6H3,(H,24,26)/b20-15-.
What are the key properties of (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide?
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide has a molecular weight of 355.53 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide is sourced from PubChem (CID 108849394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).