3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea

C26H30Cl2N4O — CID 59800756

IUPAC3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(Cl)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30Cl2N4O/c1-5-21-23(28)15-24(29)22(6-2)25(21)30-26(33)32(16-17-7-9-18(27)10-8-17)20-13-11-19(12-14-20)31(3)4/h7-15H,5-6,16,29H2,1-4H3,(H,30,33)
InChIKeySMRQGERPCFEKDA-UHFFFAOYSA-N
MW485.46 g/mol
LogP7.01
Rot. Bonds7

About 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea (PubChem CID 59800756) has the molecular formula C26H30Cl2N4O and a molecular weight of 485.46 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea
PubChem CID59800756
Molecular FormulaC26H30Cl2N4O
Molecular Weight485.46 g/mol
Exact Mass484.18
IUPAC Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(Cl)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H30Cl2N4O/c1-5-21-23(28)15-24(29)22(6-2)25(21)30-26(33)32(16-17-7-9-18(27)10-8-17)20-13-11-19(12-14-20)31(3)4/h7-15H,5-6,16,29H2,1-4H3,(H,30,33)
InChIKeySMRQGERPCFEKDA-UHFFFAOYSA-N
XLogP7.01
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea (CID 59800756) is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea is CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccc(Cl)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea?
The InChIKey is SMRQGERPCFEKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N4O/c1-5-21-23(28)15-24(29)22(6-2)25(21)30-26(33)32(16-17-7-9-18(27)10-8-17)20-13-11-19(12-14-20)31(3)4/h7-15H,5-6,16,29H2,1-4H3,(H,30,33).
What are the key properties of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea?
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea has a molecular weight of 485.46 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-[(4-chlorophenyl)methyl]-1-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 59800756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).