(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide

C21H22N2O3 — CID 47005679

IUPAC(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2C)c1OC(C)C
InChIInChI=1S/C21H22N2O3/c1-14(2)26-20-16(9-7-11-19(20)25-4)12-17(13-22)21(24)23-18-10-6-5-8-15(18)3/h5-12,14H,1-4H3,(H,23,24)/b17-12-
InChIKeyDVESBEGEUPWLHL-ATVHPVEESA-N
MW350.42 g/mol
LogP4.34
Rot. Bonds6

About (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 47005679) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID47005679
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2C)c1OC(C)C
InChIInChI=1S/C21H22N2O3/c1-14(2)26-20-16(9-7-11-19(20)25-4)12-17(13-22)21(24)23-18-10-6-5-8-15(18)3/h5-12,14H,1-4H3,(H,23,24)/b17-12-
InChIKeyDVESBEGEUPWLHL-ATVHPVEESA-N
XLogP4.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
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)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
(2S)-2-[2-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126245384
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99913754
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246950
(E)-2-cyano-3-(3-ethoxy-2-propoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 7966926
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-enamide
CID 124925153
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(2S)-2-[2-[(Z)-2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]propanoic acid
CID 126226744
prop-2-enyl (E)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enoate
CID 7972797
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide (CID 47005679) is (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide is COc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2C)c1OC(C)C.
What is the InChIKey of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is DVESBEGEUPWLHL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)26-20-16(9-7-11-19(20)25-4)12-17(13-22)21(24)23-18-10-6-5-8-15(18)3/h5-12,14H,1-4H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-methoxy-2-propan-2-yloxyphenyl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 47005679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).