1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea

C21H27N3O — CID 110403233

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
SMILESCC(C)C(CNC(=O)Nc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O/c1-16(2)20(14-22-21(25)23-19-10-4-3-5-11-19)24-13-12-17-8-6-7-9-18(17)15-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyRGRNVVJSGKERKX-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.89
Rot. Bonds5

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea (PubChem CID 110403233) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
PubChem CID110403233
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea
SMILESCC(C)C(CNC(=O)Nc1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C21H27N3O/c1-16(2)20(14-22-21(25)23-19-10-4-3-5-11-19)24-13-12-17-8-6-7-9-18(17)15-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,25)
InChIKeyRGRNVVJSGKERKX-UHFFFAOYSA-N
XLogP3.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-phenylurea
CID 7525915
1-N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]piperidine-1,4-dicarboxamide
CID 33413147
4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]benzamide
CID 95234085
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78892306
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylsulfanylpyridine-3-carboxamide
CID 32843065
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 86925821
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-6,7-dihydro-4H-furo[3,4-c]pyran-1-carboxamide
CID 126801333
1-(4-chlorophenyl)-3-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]urea
CID 7525919
1-(4-acetylphenyl)-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]urea
CID 134040587
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568
2-[4-[2-[[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]amino]-2-oxoethoxy]phenyl]acetamide
CID 95586206
1-(cyclopropylmethyl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-methylguanidine;hydroiodide
CID 111867315

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea (CID 110403233) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea is CC(C)C(CNC(=O)Nc1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea?
The InChIKey is RGRNVVJSGKERKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16(2)20(14-22-21(25)23-19-10-4-3-5-11-19)24-13-12-17-8-6-7-9-18(17)15-24/h3-11,16,20H,12-15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-3-phenylurea has a molecular weight of 337.47 g/mol, XLogP of 3.89, 5 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)-3-methylbutyl]-3-phenylurea is sourced from PubChem (CID 110403233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).