3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

C19H29N3O2 — CID 111424183

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O2/c1-4-10-21(12-13-23)18(24)20-15-19(2,3)22-11-9-16-7-5-6-8-17(16)14-22/h4-8,23H,1,9-15H2,2-3H3,(H,20,24)
InChIKeyHFTSWXRGOVRNFX-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.01
Rot. Bonds7

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424183) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424183
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NCC(C)(C)N1CCc2ccccc2C1
InChIInChI=1S/C19H29N3O2/c1-4-10-21(12-13-23)18(24)20-15-19(2,3)22-11-9-16-7-5-6-8-17(16)14-22/h4-8,23H,1,9-15H2,2-3H3,(H,20,24)
InChIKeyHFTSWXRGOVRNFX-UHFFFAOYSA-N
XLogP2.01
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618569
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
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]morpholine-2-carboxamide;dihydrochloride
CID 119850057
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)urea
CID 110892559
3-(2-amino-2-oxoethyl)sulfanyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]propanamide
CID 32769112
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424183) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NCC(C)(C)N1CCc2ccccc2C1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is HFTSWXRGOVRNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-10-21(12-13-23)18(24)20-15-19(2,3)22-11-9-16-7-5-6-8-17(16)14-22/h4-8,23H,1,9-15H2,2-3H3,(H,20,24).
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 331.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).