5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

C22H26N2O3 — CID 142783117

IUPAC5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESC=C(C)c1cc(C2(OC)CC(C(N)=O)=CC=C2OC)ccc1C(C)(C)C#N
InChIInChI=1S/C22H26N2O3/c1-14(2)17-11-16(8-9-18(17)21(3,4)13-23)22(27-6)12-15(20(24)25)7-10-19(22)26-5/h7-11H,1,12H2,2-6H3,(H2,24,25)
InChIKeyKJSXKDHXCCDGOW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.71
Rot. Bonds6

About 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide

5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783117) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783117
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESC=C(C)c1cc(C2(OC)CC(C(N)=O)=CC=C2OC)ccc1C(C)(C)C#N
InChIInChI=1S/C22H26N2O3/c1-14(2)17-11-16(8-9-18(17)21(3,4)13-23)22(27-6)12-15(20(24)25)7-10-19(22)26-5/h7-11H,1,12H2,2-6H3,(H2,24,25)
InChIKeyKJSXKDHXCCDGOW-UHFFFAOYSA-N
XLogP3.71
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(2-Cyanopropan-2-yl)-3-fluorophenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783103
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783104
5-[4-(2-Cyanopropan-2-yl)-3-[4-(trifluoromethyl)phenyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783120
5-[4-(2-Cyanopropan-2-yl)-3-(4-methylphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783098
5-[4-(2-Cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783100
5-[4-(2-Cyanopropan-2-yl)-3-phenylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783106
5-[4-(2-Cyanopropan-2-yl)-3-(4-methoxyphenyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783107
5-[4-(1-Amino-2-methylpropan-2-yl)-3-ethylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783108
5-[4-[1-(Dimethylcarbamoyl)cyclopentyl]phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783110
5-[4-(1-Cyano-2-methylpropan-2-yl)-3-cyclopropylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783111
5-[4-(1-Cyanocyclohexyl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783112
5-[3-Bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783114

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783117) is 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is C=C(C)c1cc(C2(OC)CC(C(N)=O)=CC=C2OC)ccc1C(C)(C)C#N.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is KJSXKDHXCCDGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14(2)17-11-16(8-9-18(17)21(3,4)13-23)22(27-6)12-15(20(24)25)7-10-19(22)26-5/h7-11H,1,12H2,2-6H3,(H2,24,25).
What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).