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

C29H35N3O3 — CID 155536912

IUPAC1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-5-15-30-29(33)31-26-12-10-23(11-13-26)22-8-6-21(7-9-22)19-32-16-14-24-17-27(34-2)28(35-3)18-25(24)20-32/h6-13,17-18H,4-5,14-16,19-20H2,1-3H3,(H2,30,31,33)
InChIKeyLXFYAANLQKZEQU-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.85
Rot. Bonds9

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

1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea (PubChem CID 155536912) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea
PubChem CID155536912
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIInChI=1S/C29H35N3O3/c1-4-5-15-30-29(33)31-26-12-10-23(11-13-26)22-8-6-21(7-9-22)19-32-16-14-24-17-27(34-2)28(35-3)18-25(24)20-32/h6-13,17-18H,4-5,14-16,19-20H2,1-3H3,(H2,30,31,33)
InChIKeyLXFYAANLQKZEQU-UHFFFAOYSA-N
XLogP5.85
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea?
The IUPAC name of 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea (CID 155536912) is 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea is CCCCNC(=O)Nc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1.
What is the InChIKey of 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea?
The InChIKey is LXFYAANLQKZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-4-5-15-30-29(33)31-26-12-10-23(11-13-26)22-8-6-21(7-9-22)19-32-16-14-24-17-27(34-2)28(35-3)18-25(24)20-32/h6-13,17-18H,4-5,14-16,19-20H2,1-3H3,(H2,30,31,33).
What are the key properties of 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea?
1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea has a molecular weight of 473.62 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]urea is sourced from PubChem (CID 155536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).