3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea

C25H29ClN4O — CID 59800771

IUPAC3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccccc1)c1ccc(NC)cc1
InChIInChI=1S/C25H29ClN4O/c1-4-20-22(26)15-23(27)21(5-2)24(20)29-25(31)30(16-17-9-7-6-8-10-17)19-13-11-18(28-3)12-14-19/h6-15,28H,4-5,16,27H2,1-3H3,(H,29,31)
InChIKeyJNVBXKATMLFNEK-UHFFFAOYSA-N
MW436.99 g/mol
LogP6.33
Rot. Bonds7

About 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea

3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea (PubChem CID 59800771) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea.

Molecular Properties

Compound Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea
PubChem CID59800771
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea
SMILESCCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccccc1)c1ccc(NC)cc1
InChIInChI=1S/C25H29ClN4O/c1-4-20-22(26)15-23(27)21(5-2)24(20)29-25(31)30(16-17-9-7-6-8-10-17)19-13-11-18(28-3)12-14-19/h6-15,28H,4-5,16,27H2,1-3H3,(H,29,31)
InChIKeyJNVBXKATMLFNEK-UHFFFAOYSA-N
XLogP6.33
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Chloro-4-methylphenyl)-1,1-dibenzylurea
CID 3498635
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenylphenyl)urea
CID 11625650
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea
CID 126711306
N-{[1-(2-chloro-5-methylbenzyl)-4-piperidinyl]methyl}-N'-(2,4-dimethylphenyl)urea
CID 1258415
3-[(1-Acetyl-2,3-dihydro-1H-indol-5-YL)methyl]-1-(5-chloro-2-methylphenyl)urea
CID 16029854
1-(3-Chloro-4-methyl-phenyl)-3-(1-methyl-3-phenyl-propyl)urea
CID 17283358
N-(3-chloro-2-methylphenyl)-N'-{[1-(2,5-dimethylbenzyl)piperidin-4-yl]methyl}urea
CID 22430462
1-(2-Adamantyl)-3-(3-chloro-2-methyl-phenyl)urea
CID 56676338
1-[4-(4-Chlorophenyl)phenyl]-3-(4-piperidin-1-ylbutyl)urea
CID 70697344
N-(3-chloro-4-methylphenyl)-N'-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 22430381
1-(1-Benzylpiperidin-4-yl)-3-(3-chloro-4-methylphenyl)urea
CID 6468876
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(2-methylphenyl)urea
CID 11681737

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea?
The IUPAC name of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea (CID 59800771) is 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea.
What is the SMILES notation for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea?
The canonical SMILES for 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea is CCc1c(N)cc(Cl)c(CC)c1NC(=O)N(Cc1ccccc1)c1ccc(NC)cc1.
What is the InChIKey of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea?
The InChIKey is JNVBXKATMLFNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-4-20-22(26)15-23(27)21(5-2)24(20)29-25(31)30(16-17-9-7-6-8-10-17)19-13-11-18(28-3)12-14-19/h6-15,28H,4-5,16,27H2,1-3H3,(H,29,31).
What are the key properties of 3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea?
3-(3-amino-5-chloro-2,6-diethylphenyl)-1-benzyl-1-[4-(methylamino)phenyl]urea has a molecular weight of 436.99 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 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-benzyl-1-[4-(methylamino)phenyl]urea is sourced from PubChem (CID 59800771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).