1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea

C20H22N4O4 — CID 42708902

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(CCC(=O)N1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c1-22(20(26)21-17-6-8-18(9-7-17)24(27)28)12-11-19(25)23-13-10-15-4-2-3-5-16(15)14-23/h2-9H,10-14H2,1H3,(H,21,26)
InChIKeyUKNUQDLHWJAGGR-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.03
Rot. Bonds5

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea (PubChem CID 42708902) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
PubChem CID42708902
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
SMILESCN(CCC(=O)N1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N4O4/c1-22(20(26)21-17-6-8-18(9-7-17)24(27)28)12-11-19(25)23-13-10-15-4-2-3-5-16(15)14-23/h2-9H,10-14H2,1H3,(H,21,26)
InChIKeyUKNUQDLHWJAGGR-UHFFFAOYSA-N
XLogP3.03
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea
CID 42708909
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 27173385
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-nitroanilino)butan-1-one
CID 16566035

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea (CID 42708902) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea is CN(CCC(=O)N1CCc2ccccc2C1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea?
The InChIKey is UKNUQDLHWJAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-22(20(26)21-17-6-8-18(9-7-17)24(27)28)12-11-19(25)23-13-10-15-4-2-3-5-16(15)14-23/h2-9H,10-14H2,1H3,(H,21,26).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea has a molecular weight of 382.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 42708902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).