1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea

C22H27N3O3 — CID 42708909

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea
SMILESCCOc1ccc(NC(=O)N(C)CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-28-20-10-8-19(9-11-20)23-22(27)24(2)14-13-21(26)25-15-12-17-6-4-5-7-18(17)16-25/h4-11H,3,12-16H2,1-2H3,(H,23,27)
InChIKeyBNKSHIIMMOMFHM-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea (PubChem CID 42708909) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea
PubChem CID42708909
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea
SMILESCCOc1ccc(NC(=O)N(C)CCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H27N3O3/c1-3-28-20-10-8-19(9-11-20)23-22(27)24(2)14-13-21(26)25-15-12-17-6-4-5-7-18(17)16-25/h4-11H,3,12-16H2,1-2H3,(H,23,27)
InChIKeyBNKSHIIMMOMFHM-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea with MolForge

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-methyl-3-(4-nitrophenyl)urea
CID 42708902
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26532550
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110370885
2-[(4-ethoxyphenyl)carbamoyl-methylamino]acetic acid
CID 43318374
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 55883129
3-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109023028
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
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
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-6-ethoxy-1H-indole-2-carboxamide
CID 86938809

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea (CID 42708909) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea is CCOc1ccc(NC(=O)N(C)CCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea?
The InChIKey is BNKSHIIMMOMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-3-28-20-10-8-19(9-11-20)23-22(27)24(2)14-13-21(26)25-15-12-17-6-4-5-7-18(17)16-25/h4-11H,3,12-16H2,1-2H3,(H,23,27).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea has a molecular weight of 381.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(4-ethoxyphenyl)-1-methylurea is sourced from PubChem (CID 42708909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).