(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C22H25N3O2 — CID 108855511

IUPAC(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-4-27-21-12-10-20(11-13-21)24-22(26)19(14-23)16-25(17(2)3)15-18-8-6-5-7-9-18/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b19-16-
InChIKeyCKVJAMZTHKCALV-MNDPQUGUSA-N
MW363.46 g/mol
LogP4.34
Rot. Bonds8

About (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 108855511) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID108855511
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H25N3O2/c1-4-27-21-12-10-20(11-13-21)24-22(26)19(14-23)16-25(17(2)3)15-18-8-6-5-7-9-18/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b19-16-
InChIKeyCKVJAMZTHKCALV-MNDPQUGUSA-N
XLogP4.34
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-benzyl-3-[benzyl(propan-2-yl)amino]-2-cyanoprop-2-enamide
CID 108842126
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849686
(Z)-2-cyano-3-(dibenzylamino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849689
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833215
(Z)-3-[benzyl(ethyl)amino]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820694
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852527
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-N-(4-aminophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108818084
(2S)-2-[benzyl(methyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 9274605
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 108855511) is (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\N(Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is CKVJAMZTHKCALV-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-4-27-21-12-10-20(11-13-21)24-22(26)19(14-23)16-25(17(2)3)15-18-8-6-5-7-9-18/h5-13,16-17H,4,15H2,1-3H3,(H,24,26)/b19-16-.
What are the key properties of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 363.46 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).