1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C26H33N3O4 — CID 20924453

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C26H33N3O4/c1-5-32-23-12-11-19(15-24(23)33-6-2)13-14-27-26(31)28-22-17-29(16-18(3)4)25(30)21-10-8-7-9-20(21)22/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3,(H2,27,28,31)
InChIKeyIEUOXKSYLDVZLH-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.82
Rot. Bonds10

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924453) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
PubChem CID20924453
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
SMILESCCOc1ccc(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1OCC
InChIInChI=1S/C26H33N3O4/c1-5-32-23-12-11-19(15-24(23)33-6-2)13-14-27-26(31)28-22-17-29(16-18(3)4)25(30)21-10-8-7-9-20(21)22/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3,(H2,27,28,31)
InChIKeyIEUOXKSYLDVZLH-UHFFFAOYSA-N
XLogP4.82
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3,4-diethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871526
1-(2-bromophenyl)-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108868804
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 43244618
1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-(2-fluorophenyl)urea
CID 108891607
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylpentanamide
CID 78778646
N-[2-(3,4-diethoxyphenyl)ethyl]-2-pyrazol-1-ylpropanamide
CID 134060511
2-acetamido-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 78778592
(2S)-N-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-methyl-2-oxopyrimido[1,2-b]indazol-6-yl)propanamide
CID 92678667
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
3-[2-(3,4-diethoxyphenyl)ethyl]-1,1-diphenylurea
CID 1273904
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924453) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CCOc1ccc(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
The InChIKey is IEUOXKSYLDVZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-32-23-12-11-19(15-24(23)33-6-2)13-14-27-26(31)28-22-17-29(16-18(3)4)25(30)21-10-8-7-9-20(21)22/h7-12,15,17-18H,5-6,13-14,16H2,1-4H3,(H2,27,28,31).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 451.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).