1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea

C26H28Cl2N4O2 — CID 3600875

IUPAC1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea
SMILESCCc1c(NC(=O)Nc2ccc(Cl)cc2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2N4O2/c1-5-21-22(31-24(33)29-19-10-6-17(27)7-11-19)14-16(26(2,3)4)15-23(21)32-25(34)30-20-12-8-18(28)9-13-20/h6-15H,5H2,1-4H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyAGZQQDXTSGWZED-UHFFFAOYSA-N
MW499.44 g/mol
LogP8.14
Rot. Bonds5

About 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea

1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea (PubChem CID 3600875) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea
PubChem CID3600875
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea
SMILESCCc1c(NC(=O)Nc2ccc(Cl)cc2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H28Cl2N4O2/c1-5-21-22(31-24(33)29-19-10-6-17(27)7-11-19)14-16(26(2,3)4)15-23(21)32-25(34)30-20-12-8-18(28)9-13-20/h6-15H,5H2,1-4H3,(H2,29,31,33)(H2,30,32,34)
InChIKeyAGZQQDXTSGWZED-UHFFFAOYSA-N
XLogP8.14
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 58.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea
CID 171980838
1-(3-amino-4-ethylphenyl)-3-(4-chlorophenyl)urea
CID 43551516
1-(4-tert-butylphenyl)-3-(4-ethylphenyl)urea
CID 58441349
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
1-(4-tert-butylphenyl)-3-[(4-chlorophenyl)methyl]urea
CID 108884751
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-[(4-tert-butylbenzoyl)amino]-3-(4-chlorophenyl)urea
CID 840661
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
N-(4-chlorophenyl)-N'-(2-ethylphenyl)-2,2-dimethylpropanediamide
CID 108968199

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea (CID 3600875) is 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea is CCc1c(NC(=O)Nc2ccc(Cl)cc2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea?
The InChIKey is AGZQQDXTSGWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c1-5-21-22(31-24(33)29-19-10-6-17(27)7-11-19)14-16(26(2,3)4)15-23(21)32-25(34)30-20-12-8-18(28)9-13-20/h6-15H,5H2,1-4H3,(H2,29,31,33)(H2,30,32,34).
What are the key properties of 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea has a molecular weight of 499.44 g/mol, XLogP of 8.14, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 3600875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).