(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide

C26H32N2O2 — CID 19175199

IUPAC(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-6-7-15-30-22-13-11-20(12-14-22)16-21(17-27)26(29)28-25-23(18(2)3)9-8-10-24(25)19(4)5/h8-14,16,18-19H,6-7,15H2,1-5H3,(H,28,29)/b21-16+
InChIKeySZTYNTDGRPNRQW-LTGZKZEYSA-N
MW404.55 g/mol
LogP6.66
Rot. Bonds9

About (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide

(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide (PubChem CID 19175199) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
PubChem CID19175199
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide
SMILESCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-6-7-15-30-22-13-11-20(12-14-22)16-21(17-27)26(29)28-25-23(18(2)3)9-8-10-24(25)19(4)5/h8-14,16,18-19H,6-7,15H2,1-5H3,(H,28,29)/b21-16+
InChIKeySZTYNTDGRPNRQW-LTGZKZEYSA-N
XLogP6.66
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.66
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)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 7481190
2-cyano-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2792674
4-[[(E)-3-(4-butoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 7970184
(E)-2-cyano-N-(4-propan-2-yloxyphenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 19177133
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide (CID 19175199) is (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide is CCCCOc1ccc(/C=C(\C#N)C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide?
The InChIKey is SZTYNTDGRPNRQW-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-6-7-15-30-22-13-11-20(12-14-22)16-21(17-27)26(29)28-25-23(18(2)3)9-8-10-24(25)19(4)5/h8-14,16,18-19H,6-7,15H2,1-5H3,(H,28,29)/b21-16+.
What are the key properties of (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide?
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide has a molecular weight of 404.55 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-2-cyano-N-[2,6-di(propan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 19175199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).