1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea

C26H35N3O4 — CID 42708982

IUPAC1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
SMILESCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H35N3O4/c1-6-7-12-29(26(31)27-25-18(2)9-8-10-19(25)3)17-24(30)28-13-11-20-14-22(32-4)23(33-5)15-21(20)16-28/h8-10,14-15H,6-7,11-13,16-17H2,1-5H3,(H,27,31)
InChIKeyQOPULANRUPWQDG-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.54
Rot. Bonds8

About 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea

1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 42708982) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
PubChem CID42708982
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea
SMILESCCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C26H35N3O4/c1-6-7-12-29(26(31)27-25-18(2)9-8-10-19(25)3)17-24(30)28-13-11-20-14-22(32-4)23(33-5)15-21(20)16-28/h8-10,14-15H,6-7,11-13,16-17H2,1-5H3,(H,27,31)
InChIKeyQOPULANRUPWQDG-UHFFFAOYSA-N
XLogP4.54
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea
CID 42710007
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
N-(2,6-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetamide
CID 27132373
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
CID 113153433
(E)-N-butyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42708981
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332
3-(2,6-dimethylphenyl)-1-hexyl-1-[2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]urea
CID 42710908
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[(2,3-dimethylphenyl)methylamino]butan-1-one
CID 119125906

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea (CID 42708982) is 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea is CCCCN(CC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is QOPULANRUPWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-6-7-12-29(26(31)27-25-18(2)9-8-10-19(25)3)17-24(30)28-13-11-20-14-22(32-4)23(33-5)15-21(20)16-28/h8-10,14-15H,6-7,11-13,16-17H2,1-5H3,(H,27,31).
What are the key properties of 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea?
1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 453.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 42708982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).