1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea

C21H27N3O — CID 22430362

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27N3O/c1-16-8-9-17(2)20(14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyNFSKZWXPRHPOTD-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.87
Rot. Bonds5

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea (PubChem CID 22430362) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea
PubChem CID22430362
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)NCCCN2CCc3ccccc3C2)c1
InChIInChI=1S/C21H27N3O/c1-16-8-9-17(2)20(14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25)
InChIKeyNFSKZWXPRHPOTD-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-3-(1-naphthyl)urea
CID 668231
Urea, N,N''-1,5-naphthalenediylbis[N',N'-dimethyl-
CID 99645
1-Piperazinecarboxylic acid, 4-(1-naphthylcarbamoyl)-, ethyl ester
CID 379219
3,4-Dihydro-3-methyl-2(1H)-quinazolinone
CID 3846558
2-p-Tolyl-2,3-dihydro-1H-perimidine
CID 727034
2-(3-methylphenyl)-2,3-dihydro-1H-perimidine
CID 761639
1-methyl-1H-perimidin-2(3H)-one
CID 715306
1-Cyclohexyl-3-naphthalen-1-ylurea
CID 830951
3-(1-Benzylpiperidin-4-yl)-1-phenylurea
CID 4064342
1-(Naphthalen-1-yl)-3-(m-tolyl)urea
CID 4196307
4-(2,3-dihydro-1H-perimidin-2-yl)-N,N-dimethylaniline
CID 256660
1,1-Dibenzyl-3-(M-tolyl)urea
CID 3404984

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea (CID 22430362) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)NCCCN2CCc3ccccc3C2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is NFSKZWXPRHPOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-8-9-17(2)20(14-16)23-21(25)22-11-5-12-24-13-10-18-6-3-4-7-19(18)15-24/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 337.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 22430362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).