1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

C20H21N3O2 — CID 166414355

IUPAC1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESC=CC(=O)N1CCc2c(cccc2NC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C20H21N3O2/c1-3-19(24)23-11-10-17-15(13-23)7-5-9-18(17)22-20(25)21-16-8-4-6-14(2)12-16/h3-9,12H,1,10-11,13H2,2H3,(H2,21,22,25)
InChIKeyGTKOEOSZFJYFPN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea

1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (PubChem CID 166414355) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
PubChem CID166414355
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
SMILESC=CC(=O)N1CCc2c(cccc2NC(=O)Nc2cccc(C)c2)C1
InChIInChI=1S/C20H21N3O2/c1-3-19(24)23-11-10-17-15(13-23)7-5-9-18(17)22-20(25)21-16-8-4-6-14(2)12-16/h3-9,12H,1,10-11,13H2,2H3,(H2,21,22,25)
InChIKeyGTKOEOSZFJYFPN-UHFFFAOYSA-N
XLogP3.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86903638
1-[2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321649
methyl 7-[(3-methylphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034895
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-[2-[4-(methylamino)butanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119780223
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 154836586
1-[2-(2-aminopentanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea;hydrochloride
CID 119321663
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
2-[5-[(2-fluorophenyl)carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-N-phenylacetamide
CID 86936311
N-(4-hydroxycyclohexyl)-5-(phenylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 86904589
1-(2-fluorophenyl)-3-[2-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936304
1-[2-[2-(6-chloro-3-pyridinyl)acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-3-(4-methylphenyl)urea
CID 86936082

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The IUPAC name of 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea (CID 166414355) is 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is C=CC(=O)N1CCc2c(cccc2NC(=O)Nc2cccc(C)c2)C1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
The InChIKey is GTKOEOSZFJYFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-3-19(24)23-11-10-17-15(13-23)7-5-9-18(17)22-20(25)21-16-8-4-6-14(2)12-16/h3-9,12H,1,10-11,13H2,2H3,(H2,21,22,25).
What are the key properties of 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea?
1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea has a molecular weight of 335.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)urea is sourced from PubChem (CID 166414355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).