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

C19H29N3O2 — CID 111618569

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCC(C)(CNC(=O)NCC1(CO)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O2/c1-18(2,12-20-17(24)21-13-19(14-23)8-9-19)22-10-7-15-5-3-4-6-16(15)11-22/h3-6,23H,7-14H2,1-2H3,(H2,20,21,24)
InChIKeyOEQARJDGOZHOSI-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.89
Rot. Bonds6

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618569) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618569
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCC(C)(CNC(=O)NCC1(CO)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O2/c1-18(2,12-20-17(24)21-13-19(14-23)8-9-19)22-10-7-15-5-3-4-6-16(15)11-22/h3-6,23H,7-14H2,1-2H3,(H2,20,21,24)
InChIKeyOEQARJDGOZHOSI-UHFFFAOYSA-N
XLogP1.89
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea with MolForge

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 111618380
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
cis-(1S,3R)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065417
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
CID 110892559
1-(4-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 32763790
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
1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618569) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is CC(C)(CNC(=O)NCC1(CO)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is OEQARJDGOZHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2,12-20-17(24)21-13-19(14-23)8-9-19)22-10-7-15-5-3-4-6-16(15)11-22/h3-6,23H,7-14H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 331.46 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).