1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea

C23H26Cl2N4O2 — CID 23567484

IUPAC1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
SMILESCc1ccc(C(CCNc2c(C)noc2C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N4O2/c1-14-4-6-17(7-5-14)18(8-9-26-22-15(2)29-31-16(22)3)13-27-23(30)28-21-11-19(24)10-20(25)12-21/h4-7,10-12,18,26H,8-9,13H2,1-3H3,(H2,27,28,30)
InChIKeyFEPRYJGZMUUYCN-UHFFFAOYSA-N
MW461.39 g/mol
LogP6.31
Rot. Bonds8

About 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea

1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea (PubChem CID 23567484) has the molecular formula C23H26Cl2N4O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
PubChem CID23567484
Molecular FormulaC23H26Cl2N4O2
Molecular Weight461.39 g/mol
Exact Mass460.14
IUPAC Name1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea
SMILESCc1ccc(C(CCNc2c(C)noc2C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H26Cl2N4O2/c1-14-4-6-17(7-5-14)18(8-9-26-22-15(2)29-31-16(22)3)13-27-23(30)28-21-11-19(24)10-20(25)12-21/h4-7,10-12,18,26H,8-9,13H2,1-3H3,(H2,27,28,30)
InChIKeyFEPRYJGZMUUYCN-UHFFFAOYSA-N
XLogP6.31
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea (CID 23567484) is 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea is Cc1ccc(C(CCNc2c(C)noc2C)CNC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea?
The InChIKey is FEPRYJGZMUUYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2/c1-14-4-6-17(7-5-14)18(8-9-26-22-15(2)29-31-16(22)3)13-27-23(30)28-21-11-19(24)10-20(25)12-21/h4-7,10-12,18,26H,8-9,13H2,1-3H3,(H2,27,28,30).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea?
1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea has a molecular weight of 461.39 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-2-(4-methylphenyl)butyl]urea is sourced from PubChem (CID 23567484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).