1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea

C21H24N4O — CID 108885753

IUPAC1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea
SMILESCc1nc2ccc(NC(=O)NCCCCc3ccccc3)cc2nc1C
InChIInChI=1S/C21H24N4O/c1-15-16(2)24-20-14-18(11-12-19(20)23-15)25-21(26)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,22,25,26)
InChIKeyMTFYNRZHAJIRFC-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.39
Rot. Bonds6

About 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea

1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea (PubChem CID 108885753) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea
PubChem CID108885753
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea
SMILESCc1nc2ccc(NC(=O)NCCCCc3ccccc3)cc2nc1C
InChIInChI=1S/C21H24N4O/c1-15-16(2)24-20-14-18(11-12-19(20)23-15)25-21(26)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,22,25,26)
InChIKeyMTFYNRZHAJIRFC-UHFFFAOYSA-N
XLogP4.39
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]hexanoic acid
CID 108885495
1-[2-(3-chlorophenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885740
1-(4-aminophenyl)-3-(4-phenylbutyl)urea
CID 108897090
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885476
1-(2,3-dimethylquinoxalin-6-yl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108885678
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885483
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243
1-(3-hydroxypropyl)-3-quinoxalino[3,2-f][1,10]phenanthrolin-11-ylurea
CID 5030725
1-(2-hydroxyphenyl)-3-(4-phenylbutyl)urea
CID 108871644
8-phenyloctylcarbamic acid
CID 90271205

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea?
The IUPAC name of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea (CID 108885753) is 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea.
What is the SMILES notation for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea?
The canonical SMILES for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea is Cc1nc2ccc(NC(=O)NCCCCc3ccccc3)cc2nc1C.
What is the InChIKey of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea?
The InChIKey is MTFYNRZHAJIRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-15-16(2)24-20-14-18(11-12-19(20)23-15)25-21(26)22-13-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,22,25,26).
What are the key properties of 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea?
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea has a molecular weight of 348.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylquinoxalin-6-yl)-3-(4-phenylbutyl)urea is sourced from PubChem (CID 108885753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).