1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea

C21H35N3O3 — CID 24717857

IUPAC1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)NC(C(C)C)C1c2cc(OC)c(OC)cc2CCN1CC
InChIInChI=1S/C21H35N3O3/c1-7-10-22-21(25)23-19(14(3)4)20-16-13-18(27-6)17(26-5)12-15(16)9-11-24(20)8-2/h12-14,19-20H,7-11H2,1-6H3,(H2,22,23,25)
InChIKeySFRCTBPQEJIVKY-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.36
Rot. Bonds8

About 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea

1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea (PubChem CID 24717857) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea.

Molecular Properties

Compound Name1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea
PubChem CID24717857
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea
SMILESCCCNC(=O)NC(C(C)C)C1c2cc(OC)c(OC)cc2CCN1CC
InChIInChI=1S/C21H35N3O3/c1-7-10-22-21(25)23-19(14(3)4)20-16-13-18(27-6)17(26-5)12-15(16)9-11-24(20)8-2/h12-14,19-20H,7-11H2,1-6H3,(H2,22,23,25)
InChIKeySFRCTBPQEJIVKY-UHFFFAOYSA-N
XLogP3.36
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea with MolForge

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Related Compounds

N-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)ethyl]-2-methoxyacetamide
CID 42826133
N-[(1S)-1-[(1R)-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-2-methylpropyl]benzenesulfonamide
CID 99732109
N-ethyl-6,7-dimethoxy-1-[(propylcarbamoylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956443
2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(propylcarbamoyl)acetamide
CID 55354333
1-[1-(cyclopentanecarbonylamino)propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827010
1-[1-[(2-chlorobenzoyl)amino]propyl]-6,7-dimethoxy-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42827007
1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
CID 42825327
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826179
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
methyl 2-[(1S)-2-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 11938337
1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 42826172
1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
CID 93149566

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea?
The IUPAC name of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea (CID 24717857) is 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea.
What is the SMILES notation for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea?
The canonical SMILES for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea is CCCNC(=O)NC(C(C)C)C1c2cc(OC)c(OC)cc2CCN1CC.
What is the InChIKey of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea?
The InChIKey is SFRCTBPQEJIVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-7-10-22-21(25)23-19(14(3)4)20-16-13-18(27-6)17(26-5)12-15(16)9-11-24(20)8-2/h12-14,19-20H,7-11H2,1-6H3,(H2,22,23,25).
What are the key properties of 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea?
1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea has a molecular weight of 377.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)-2-methylpropyl]-3-propylurea is sourced from PubChem (CID 24717857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).