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

C17H16ClN5O — CID 108885532

IUPAC1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2nc1C
InChIInChI=1S/C17H16ClN5O/c1-9-10(2)21-16-8-12(4-6-15(16)20-9)22-17(24)23-14-5-3-11(19)7-13(14)18/h3-8H,19H2,1-2H3,(H2,22,23,24)
InChIKeyQCRHRFBRKXRAKS-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.13
Rot. Bonds2

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

1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea (PubChem CID 108885532) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
PubChem CID108885532
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
SMILESCc1nc2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2nc1C
InChIInChI=1S/C17H16ClN5O/c1-9-10(2)21-16-8-12(4-6-15(16)20-9)22-17(24)23-14-5-3-11(19)7-13(14)18/h3-8H,19H2,1-2H3,(H2,22,23,24)
InChIKeyQCRHRFBRKXRAKS-UHFFFAOYSA-N
XLogP4.13
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-chlorophenyl)-3-(4-chloro-3-methylphenyl)urea
CID 153024468
1-(2,4-dimethylphenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885528
1-(4-chloro-3-nitrophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885513
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
CID 108885688
1-(4-amino-2-chlorophenyl)-3-(2-chlorophenyl)urea
CID 43544026
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-[(4-chlorophenyl)methyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885483
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
1-[3-(dimethylamino)phenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885626
1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872147
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea (CID 108885532) is 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea is Cc1nc2ccc(NC(=O)Nc3ccc(N)cc3Cl)cc2nc1C.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
The InChIKey is QCRHRFBRKXRAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-9-10(2)21-16-8-12(4-6-15(16)20-9)22-17(24)23-14-5-3-11(19)7-13(14)18/h3-8H,19H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea?
1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea has a molecular weight of 341.80 g/mol, XLogP of 4.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea is sourced from PubChem (CID 108885532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).