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

C26H26Cl4N4O2 — CID 171980838

IUPAC1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESCCc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl4N4O2/c1-5-17-22(33-24(35)31-15-6-8-18(27)20(29)12-15)10-14(26(2,3)4)11-23(17)34-25(36)32-16-7-9-19(28)21(30)13-16/h6-13H,5H2,1-4H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyCDFIHWJLMVDZJC-UHFFFAOYSA-N
MW568.33 g/mol
LogP9.45
Rot. Bonds5

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

1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 171980838) has the molecular formula C26H26Cl4N4O2 and a molecular weight of 568.33 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID171980838
Molecular FormulaC26H26Cl4N4O2
Molecular Weight568.33 g/mol
Exact Mass566.08
IUPAC Name1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESCCc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H26Cl4N4O2/c1-5-17-22(33-24(35)31-15-6-8-18(27)20(29)12-15)10-14(26(2,3)4)11-23(17)34-25(36)32-16-7-9-19(28)21(30)13-16/h6-13H,5H2,1-4H3,(H2,31,33,35)(H2,32,34,36)
InChIKeyCDFIHWJLMVDZJC-UHFFFAOYSA-N
XLogP9.45
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.33
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea with MolForge

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Related Compounds

1-[5-tert-butyl-3-[(4-chlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(4-chlorophenyl)urea
CID 3600875
1-(3-amino-4-ethylphenyl)-3-(3,4-dichlorophenyl)urea
CID 43551526
1-(3,4-dichlorophenyl)-3-(5-ethyl-1H-pyrazol-3-yl)urea
CID 104620378
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(2-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788337
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304
1-(3,4-dichlorophenyl)-3-(2-hydroxy-5-methoxyphenyl)urea
CID 139743679
1-(3,4-dichlorophenyl)-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108866430
1-(5-tert-butyl-2-methoxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 17298469
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea (CID 171980838) is 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea is CCc1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is CDFIHWJLMVDZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl4N4O2/c1-5-17-22(33-24(35)31-15-6-8-18(27)20(29)12-15)10-14(26(2,3)4)11-23(17)34-25(36)32-16-7-9-19(28)21(30)13-16/h6-13H,5H2,1-4H3,(H2,31,33,35)(H2,32,34,36).
What are the key properties of 1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea?
1-[5-tert-butyl-3-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 568.33 g/mol, XLogP of 9.45, 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-[(3,4-dichlorophenyl)carbamoylamino]-2-ethylphenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 171980838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).