1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea

C19H31N3O — CID 112840167

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(C)(C)CNC(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O/c1-18(2,3)13-20-17(23)21-14-19(4,5)22-11-10-15-8-6-7-9-16(15)12-22/h6-9H,10-14H2,1-5H3,(H2,20,21,23)
InChIKeyXUIZAIBKXSJXAV-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.17
Rot. Bonds4

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea (PubChem CID 112840167) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
PubChem CID112840167
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
SMILESCC(C)(C)CNC(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C19H31N3O/c1-18(2,3)13-20-17(23)21-14-19(4,5)22-11-10-15-8-6-7-9-16(15)12-22/h6-9H,10-14H2,1-5H3,(H2,20,21,23)
InChIKeyXUIZAIBKXSJXAV-UHFFFAOYSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618569
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
CID 110892559
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
2-(cyclopropylmethylamino)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 119850036
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methoxybenzamide
CID 32764937
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]propanamide
CID 32769112
cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065417
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 32767562

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea (CID 112840167) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea is CC(C)(C)CNC(=O)NCC(C)(C)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea?
The InChIKey is XUIZAIBKXSJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-18(2,3)13-20-17(23)21-14-19(4,5)22-11-10-15-8-6-7-9-16(15)12-22/h6-9H,10-14H2,1-5H3,(H2,20,21,23).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea has a molecular weight of 317.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea is sourced from PubChem (CID 112840167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).