1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea

C14H21N3O — CID 63901957

IUPAC1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C14H21N3O/c1-2-3-7-16-14(18)17-13-5-4-11-6-8-15-10-12(11)9-13/h4-5,9,15H,2-3,6-8,10H2,1H3,(H2,16,17,18)
InChIKeyARBZSSSABZJCAD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.25
Rot. Bonds4

About 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea

1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea (PubChem CID 63901957) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
PubChem CID63901957
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
SMILESCCCCNC(=O)Nc1ccc2c(c1)CNCC2
InChIInChI=1S/C14H21N3O/c1-2-3-7-16-14(18)17-13-5-4-11-6-8-15-10-12(11)9-13/h4-5,9,15H,2-3,6-8,10H2,1H3,(H2,16,17,18)
InChIKeyARBZSSSABZJCAD-UHFFFAOYSA-N
XLogP2.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-(4-fluorophenyl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901955
1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
CID 44536218
1-(4-aminophenyl)-3-butylurea
CID 28785616
2-methyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide;hydrochloride
CID 119581054
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935877
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
2,5-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901319
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The IUPAC name of 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea (CID 63901957) is 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea.
What is the SMILES notation for 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The canonical SMILES for 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea is CCCCNC(=O)Nc1ccc2c(c1)CNCC2.
What is the InChIKey of 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
The InChIKey is ARBZSSSABZJCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-3-7-16-14(18)17-13-5-4-11-6-8-15-10-12(11)9-13/h4-5,9,15H,2-3,6-8,10H2,1H3,(H2,16,17,18).
What are the key properties of 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea?
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea has a molecular weight of 247.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea is sourced from PubChem (CID 63901957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).