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

C20H24N2O3 — CID 142783100

IUPAC5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-13-10-15(7-8-16(13)19(2,3)12-21)20(25-5)11-14(18(22)23)6-9-17(20)24-4/h6-10H,11H2,1-5H3,(H2,22,23)
InChIKeyOJXUKTOXBMMIGR-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.98
Rot. Bonds5

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

5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783100) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783100
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(C)c1
InChIInChI=1S/C20H24N2O3/c1-13-10-15(7-8-16(13)19(2,3)12-21)20(25-5)11-14(18(22)23)6-9-17(20)24-4/h6-10H,11H2,1-5H3,(H2,22,23)
InChIKeyOJXUKTOXBMMIGR-UHFFFAOYSA-N
XLogP2.98
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.98
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-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
5-[3-Chloro-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783115

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783100) is 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(C)c1.
What is the InChIKey of 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OJXUKTOXBMMIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-13-10-15(7-8-16(13)19(2,3)12-21)20(25-5)11-14(18(22)23)6-9-17(20)24-4/h6-10H,11H2,1-5H3,(H2,22,23).
What are the key properties of 5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[4-(2-cyanopropan-2-yl)-3-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 2.98, 5 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-methylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).