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

C20H31N3O2 — CID 110892559

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
SMILESCC(C)(CNC(=O)NC1CCC(O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,23-12-11-15-5-3-4-6-16(15)13-23)14-21-19(25)22-17-7-9-18(24)10-8-17/h3-6,17-18,24H,7-14H2,1-2H3,(H2,21,22,25)
InChIKeyORZCMJOIHXVJHV-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.43
Rot. Bonds4

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea (PubChem CID 110892559) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
PubChem CID110892559
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
SMILESCC(C)(CNC(=O)NC1CCC(O)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C20H31N3O2/c1-20(2,23-12-11-15-5-3-4-6-16(15)13-23)14-21-19(25)22-17-7-9-18(24)10-8-17/h3-6,17-18,24H,7-14H2,1-2H3,(H2,21,22,25)
InChIKeyORZCMJOIHXVJHV-UHFFFAOYSA-N
XLogP2.43
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
2-(cyclopropylmethylamino)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 119850036
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
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 32767562
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
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]piperidine-3-carboxamide
CID 119849996
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]piperidine-3-carboxamide;dihydrochloride
CID 119849995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea (CID 110892559) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea is CC(C)(CNC(=O)NC1CCC(O)CC1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?
The InChIKey is ORZCMJOIHXVJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,23-12-11-15-5-3-4-6-16(15)13-23)14-21-19(25)22-17-7-9-18(24)10-8-17/h3-6,17-18,24H,7-14H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea has a molecular weight of 345.49 g/mol, XLogP of 2.43, 4 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-(4-hydroxycyclohexyl)urea is sourced from PubChem (CID 110892559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).