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

C19H21BrN2O3 — CID 142783114

IUPAC5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23)
InChIKeyKVJWTUNQISUHQM-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.44
Rot. Bonds5

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

5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783114) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
PubChem CID142783114
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
SMILESCOC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(Br)c1
InChIInChI=1S/C19H21BrN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23)
InChIKeyKVJWTUNQISUHQM-UHFFFAOYSA-N
XLogP3.44
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.44
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-(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-(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-[4-(2-Cyanopropan-2-yl)-3-prop-1-en-2-ylphenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide
CID 142783117

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide (CID 142783114) is 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is COC1=CC=C(C(N)=O)CC1(OC)c1ccc(C(C)(C)C#N)c(Br)c1.
What is the InChIKey of 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
The InChIKey is KVJWTUNQISUHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-18(2,11-21)14-7-6-13(9-15(14)20)19(25-4)10-12(17(22)23)5-8-16(19)24-3/h5-9H,10H2,1-4H3,(H2,22,23).
What are the key properties of 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide?
5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide has a molecular weight of 405.29 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(2-cyanopropan-2-yl)phenyl]-4,5-dimethoxycyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).