2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide

C26H32N2O2 — CID 4557148

IUPAC2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
SMILESCCCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-7-8-9-16-30-24-13-11-22(12-14-24)18-23(19-27)26(29)28-25-15-10-20(2)17-21(25)3/h10-15,17-18H,4-9,16H2,1-3H3,(H,28,29)
InChIKeyIQFMUOANSLRNBB-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.59
Rot. Bonds11

About 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide

2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide (PubChem CID 4557148) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
PubChem CID4557148
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
SMILESCCCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2C)cc1
InChIInChI=1S/C26H32N2O2/c1-4-5-6-7-8-9-16-30-24-13-11-22(12-14-24)18-23(19-27)26(29)28-25-15-10-20(2)17-21(25)3/h10-15,17-18H,4-9,16H2,1-3H3,(H,28,29)
InChIKeyIQFMUOANSLRNBB-UHFFFAOYSA-N
XLogP6.59
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6064826
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55769108
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126263424
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enamide
CID 51428563
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
CID 2342496

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide (CID 4557148) is 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide is CCCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccc(C)cc2C)cc1.
What is the InChIKey of 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide?
The InChIKey is IQFMUOANSLRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-5-6-7-8-9-16-30-24-13-11-22(12-14-24)18-23(19-27)26(29)28-25-15-10-20(2)17-21(25)3/h10-15,17-18H,4-9,16H2,1-3H3,(H,28,29).
What are the key properties of 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide?
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide has a molecular weight of 404.55 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4557148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).