1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride

C22H27ClN5O- — CID 108885688

IUPAC1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c(C)c1.[Cl-]
InChIInChI=1S/C22H27N5O.ClH/c1-6-27(7-2)18-9-11-19(14(3)12-18)26-22(28)25-17-8-10-20-21(13-17)24-16(5)15(4)23-20;/h8-13H,6-7H2,1-5H3,(H2,25,26,28);1H/p-1
InChIKeyDLCJIQCNDHQOLC-UHFFFAOYSA-M
MW412.95 g/mol
LogP2.05
Rot. Bonds5

About 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride

1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride (PubChem CID 108885688) has the molecular formula C22H27ClN5O- and a molecular weight of 412.95 g/mol. Its IUPAC name is 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride.

Molecular Properties

Compound Name1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
PubChem CID108885688
Molecular FormulaC22H27ClN5O-
Molecular Weight412.95 g/mol
Exact Mass412.19
IUPAC Name1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c(C)c1.[Cl-]
InChIInChI=1S/C22H27N5O.ClH/c1-6-27(7-2)18-9-11-19(14(3)12-18)26-22(28)25-17-8-10-20-21(13-17)24-16(5)15(4)23-20;/h8-13H,6-7H2,1-5H3,(H2,25,26,28);1H/p-1
InChIKeyDLCJIQCNDHQOLC-UHFFFAOYSA-M
XLogP2.05
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-(2,4-dimethylphenyl)-3-(2,3-dimethylquinoxalin-6-yl)urea
CID 108885528
1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
1-[4-(diethylamino)-2-methylphenyl]-3-(3,4,5-triethoxyphenyl)urea
CID 108869898
N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
N-(3H-benzimidazol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108529290
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059
3-(2,3-dimethylquinoxalin-6-yl)-1,1-diethylurea
CID 108885600

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride?
The IUPAC name of 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride (CID 108885688) is 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride.
What is the SMILES notation for 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride?
The canonical SMILES for 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride is CCN(CC)c1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)c(C)c1.[Cl-].
What is the InChIKey of 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride?
The InChIKey is DLCJIQCNDHQOLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N5O.ClH/c1-6-27(7-2)18-9-11-19(14(3)12-18)26-22(28)25-17-8-10-20-21(13-17)24-16(5)15(4)23-20;/h8-13H,6-7H2,1-5H3,(H2,25,26,28);1H/p-1.
What are the key properties of 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride?
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride has a molecular weight of 412.95 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride is sourced from PubChem (CID 108885688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).