1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea

C18H21Cl2N3O — CID 108866430

IUPAC1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H21Cl2N3O/c1-4-23(5-2)14-7-9-17(12(3)10-14)22-18(24)21-13-6-8-15(19)16(20)11-13/h6-11H,4-5H2,1-3H3,(H2,21,22,24)
InChIKeyUKNKHGUZZBOFAK-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.79
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea

1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea (PubChem CID 108866430) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
PubChem CID108866430
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
SMILESCCN(CC)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H21Cl2N3O/c1-4-23(5-2)14-7-9-17(12(3)10-14)22-18(24)21-13-6-8-15(19)16(20)11-13/h6-11H,4-5H2,1-3H3,(H2,21,22,24)
InChIKeyUKNKHGUZZBOFAK-UHFFFAOYSA-N
XLogP5.79
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea chloride
CID 108868696
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide
CID 108884218
N-[3-[[4-(diethylamino)-2-methylphenyl]carbamoylamino]phenyl]acetamide chloride
CID 108884217
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
1-[4-(diethylamino)-2-methylphenyl]-3-(2,3-dimethylquinoxalin-6-yl)urea chloride
CID 108885688
1-[4-(diethylamino)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 108894002
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylanilino]prop-2-enamide chloride
CID 108821933
2-(3-chloro-4-methylanilino)-N-[4-(diethylamino)-2-methylphenyl]acetamide
CID 109008653
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
N-(4-chloro-3-nitrophenyl)-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108512851
N'-[4-(diethylamino)-2-methylphenyl]-N-(3,4-dimethylphenyl)oxamide
CID 108523171
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea (CID 108866430) is 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea is CCN(CC)c1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea?
The InChIKey is UKNKHGUZZBOFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c1-4-23(5-2)14-7-9-17(12(3)10-14)22-18(24)21-13-6-8-15(19)16(20)11-13/h6-11H,4-5H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea?
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea has a molecular weight of 366.29 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea is sourced from PubChem (CID 108866430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).