1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea

C25H26ClN3O2 — CID 12992830

IUPAC1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-16-9-5-6-10-18(16)23(30)19-14-13-17(15-20(19)26)27-21-11-7-8-12-22(21)28-24(31)29-25(2,3)4/h5-15,27H,1-4H3,(H2,28,29,31)
InChIKeyQFPIANSQMDGLLZ-UHFFFAOYSA-N
MW435.96 g/mol
LogP6.54
Rot. Bonds5

About 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea

1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea (PubChem CID 12992830) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
PubChem CID12992830
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea
SMILESCc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C25H26ClN3O2/c1-16-9-5-6-10-18(16)23(30)19-14-13-17(15-20(19)26)27-21-11-7-8-12-22(21)28-24(31)29-25(2,3)4/h5-15,27H,1-4H3,(H2,28,29,31)
InChIKeyQFPIANSQMDGLLZ-UHFFFAOYSA-N
XLogP6.54
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-chloro-4-[2-(difluoromethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174560
ethyl 2-[3-chloro-4-(2-methylbenzoyl)anilino]benzoate
CID 10178711
[4-(4-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 10201018
[2-chloro-4-[2-(2-hydroxyethoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 10294143
[2-chloro-4-[2-(1-hydroxypropoxymethyl)anilino]phenyl]-(2-methylphenyl)methanone
CID 22174459
[4-(2-amino-5-bromoanilino)-2-chlorophenyl]-(2-methylphenyl)methanone
CID 22480519
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
[2-chloro-4-(3-phenylanilino)phenyl]-(2-methylphenyl)methanone
CID 10111445
[2-chloro-4-[2-[2-(2-hydroxyethoxy)ethoxymethyl]anilino]phenyl]-(2-methylphenyl)methanone
CID 10203602
2-[(E)-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]prop-2-enyl]propanedioic acid
CID 22174552
[2-chloro-4-(2-methylanilino)phenyl]-(3-chloro-5-methylthiophen-2-yl)methanone
CID 10292905
1-O-benzyl 4-O-[1-[[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]carbamoyloxy]ethyl] butanedioate
CID 22480515

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea (CID 12992830) is 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea is Cc1ccccc1C(=O)c1ccc(Nc2ccccc2NC(=O)NC(C)(C)C)cc1Cl.
What is the InChIKey of 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea?
The InChIKey is QFPIANSQMDGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-16-9-5-6-10-18(16)23(30)19-14-13-17(15-20(19)26)27-21-11-7-8-12-22(21)28-24(31)29-25(2,3)4/h5-15,27H,1-4H3,(H2,28,29,31).
What are the key properties of 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea?
1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea has a molecular weight of 435.96 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]urea is sourced from PubChem (CID 12992830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).