1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea

C29H31N3O2 — CID 22403296

IUPAC1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea
SMILESCCc1ccccc1-c1c(NC(=O)N(C)Cc2ccccc2)n(C)c(=O)c2cc(C)c(C)cc12
InChIInChI=1S/C29H31N3O2/c1-6-22-14-10-11-15-23(22)26-24-16-19(2)20(3)17-25(24)28(33)32(5)27(26)30-29(34)31(4)18-21-12-8-7-9-13-21/h7-17H,6,18H2,1-5H3,(H,30,34)
InChIKeyUKWNNAWFZIZCMD-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.05
Rot. Bonds5

About 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea

1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea (PubChem CID 22403296) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea
PubChem CID22403296
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea
SMILESCCc1ccccc1-c1c(NC(=O)N(C)Cc2ccccc2)n(C)c(=O)c2cc(C)c(C)cc12
InChIInChI=1S/C29H31N3O2/c1-6-22-14-10-11-15-23(22)26-24-16-19(2)20(3)17-25(24)28(33)32(5)27(26)30-29(34)31(4)18-21-12-8-7-9-13-21/h7-17H,6,18H2,1-5H3,(H,30,34)
InChIKeyUKWNNAWFZIZCMD-UHFFFAOYSA-N
XLogP6.05
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,2,6,7-tetramethyl-N-[(4-methylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxamide
CID 21463083
1-benzyl-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-methylurea
CID 60611272
4-(2-ethylphenyl)-2-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 22403262
1-benzyl-3-(2,4-dimethylphenyl)-1-methylurea
CID 108988864
N-benzyl-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 110691243
1-(thiophen-2-ylmethyl)-3-(2,6,7-trimethyl-1-oxo-4-phenylisoquinolin-3-yl)urea
CID 15342485
2,6,7-trimethyl-1-oxo-4-phenyl-N-(2-phenylethyl)isoquinoline-3-carboxamide
CID 21463261
1-benzyl-3-(4-chloro-2-methoxy-5-methylphenyl)-1-methylurea
CID 108988904
1-benzyl-3-(1-ethyl-6-oxo-3-pyridinyl)-1-methylurea
CID 48739052
3-amino-1-benzyl-1-methylurea
CID 43163959
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
1-[(3-cyanophenyl)methyl]-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 86986474

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea (CID 22403296) is 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea is CCc1ccccc1-c1c(NC(=O)N(C)Cc2ccccc2)n(C)c(=O)c2cc(C)c(C)cc12.
What is the InChIKey of 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea?
The InChIKey is UKWNNAWFZIZCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-6-22-14-10-11-15-23(22)26-24-16-19(2)20(3)17-25(24)28(33)32(5)27(26)30-29(34)31(4)18-21-12-8-7-9-13-21/h7-17H,6,18H2,1-5H3,(H,30,34).
What are the key properties of 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea?
1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea has a molecular weight of 453.59 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(2-ethylphenyl)-2,6,7-trimethyl-1-oxoisoquinolin-3-yl]-1-methylurea is sourced from PubChem (CID 22403296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).