1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea

C20H25N3O3S — CID 72864977

IUPAC1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NCCCN2CCCc3ccccc32)cc1
InChIInChI=1S/C20H25N3O3S/c1-27(25,26)18-11-9-17(10-12-18)22-20(24)21-13-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,6,8-12H,4-5,7,13-15H2,1H3,(H2,21,22,24)
InChIKeyLGEUDPSBZAKFHV-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.05
Rot. Bonds6

About 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea

1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 72864977) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID72864977
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NCCCN2CCCc3ccccc32)cc1
InChIInChI=1S/C20H25N3O3S/c1-27(25,26)18-11-9-17(10-12-18)22-20(24)21-13-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,6,8-12H,4-5,7,13-15H2,1H3,(H2,21,22,24)
InChIKeyLGEUDPSBZAKFHV-UHFFFAOYSA-N
XLogP3.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
methyl N-[4-[3-(2,3-dihydroindol-1-yl)propylcarbamoylamino]phenyl]carbamate
CID 71893155
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-methylsulfonylbenzamide
CID 51123507
(3R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95118463
1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 23607928
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157
4-(3,4-dihydro-2H-quinolin-1-yl)-N-methylbutan-1-amine
CID 60840995
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-phenylthiourea
CID 100678118
1-(1,3-benzodioxol-5-yl)-3-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]thiourea
CID 100741827
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
ethyl 3-[3-(3,4-dihydro-2H-quinolin-1-yl)propylcarbamothioylamino]benzoate
CID 100742115
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methylpropanamide
CID 61264292

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea (CID 72864977) is 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea is CS(=O)(=O)c1ccc(NC(=O)NCCCN2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is LGEUDPSBZAKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-27(25,26)18-11-9-17(10-12-18)22-20(24)21-13-5-15-23-14-4-7-16-6-2-3-8-19(16)23/h2-3,6,8-12H,4-5,7,13-15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 387.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 72864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).