(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

C22H33N3O3 — CID 108847102

IUPAC(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C22H33N3O3/c1-15(16-9-10-18(27-7)19(11-16)28-8)25-20(26)17(12-23)13-24-22(5,6)14-21(2,3)4/h9-11,13,15,24H,14H2,1-8H3,(H,25,26)/b17-13-
InChIKeyPTKMHFCDEGUSGQ-LGMDPLHJSA-N
MW387.52 g/mol
LogP4.09
Rot. Bonds8

About (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (PubChem CID 108847102) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
PubChem CID108847102
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C22H33N3O3/c1-15(16-9-10-18(27-7)19(11-16)28-8)25-20(26)17(12-23)13-24-22(5,6)14-21(2,3)4/h9-11,13,15,24H,14H2,1-8H3,(H,25,26)/b17-13-
InChIKeyPTKMHFCDEGUSGQ-LGMDPLHJSA-N
XLogP4.09
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluoroanilino)prop-2-enamide
CID 108847001
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847191
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
4-amino-N-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]benzamide
CID 108847149
(Z)-2-cyano-3-(2,3-dichloroanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846929
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847217
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide (CID 108847102) is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\NC(C)(C)CC(C)(C)C)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
The InChIKey is PTKMHFCDEGUSGQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-15(16-9-10-18(27-7)19(11-16)28-8)25-20(26)17(12-23)13-24-22(5,6)14-21(2,3)4/h9-11,13,15,24H,14H2,1-8H3,(H,25,26)/b17-13-.
What are the key properties of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide?
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide has a molecular weight of 387.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide is sourced from PubChem (CID 108847102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).