1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea

C20H24ClN3O2 — CID 989653

IUPAC1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1
InChIInChI=1S/C20H24ClN3O2/c1-13-10-14(2)12-15(11-13)18(25)24(20(3,4)5)23-19(26)22-17-8-6-16(21)7-9-17/h6-12H,1-5H3,(H2,22,23,26)
InChIKeySBUXGQJJMZYVEL-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.93
Rot. Bonds2

About 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea

1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea (PubChem CID 989653) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea
PubChem CID989653
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea
SMILESCc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1
InChIInChI=1S/C20H24ClN3O2/c1-13-10-14(2)12-15(11-13)18(25)24(20(3,4)5)23-19(26)22-17-8-6-16(21)7-9-17/h6-12H,1-5H3,(H2,22,23,26)
InChIKeySBUXGQJJMZYVEL-UHFFFAOYSA-N
XLogP4.93
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Chloro-N,N-Dimethyl-5-[({2-[3-(Prop-1-En-2-Yl)phenyl]propan-2-Yl}carbamoyl)amino]benzamide
CID 71450059
1-Benzamido-3-(4-chlorophenyl)thiourea
CID 5202474
4'-Chloro-M-toluanilide
CID 763862
N-(4-chlorophenyl)-2-[2-(1-naphthyl)acetyl]-1-hydrazinecarboxamide
CID 2731999
N-{[(3-chlorophenyl)amino]carbonylamino}-3-phenylpropanamide
CID 5238384
N-{[(3-chloro-2-methylphenyl)amino]carbonylamino}-3-phenylpropanamide
CID 24819047
N-({[(3-chlorophenyl)amino]thioxomethyl}amino)benzamide
CID 24819125
N-(3-chlorophenyl)-2-(phenylacetyl)hydrazinecarboxamide
CID 841948
1-[1-(3-Acetylphenyl)-1-methyl-ethyl]-3-(4-chlorophenyl)urea
CID 70850877
5-[[1-(3-Acetylphenyl)-1-methyl-ethyl]carbamoylamino]-2-chloro-benzamide
CID 70850879
2-Chloro-5-[[1-methyl-1-(3-phenylphenyl)ethyl]carbamoylamino]benzamide
CID 70850944
2-chloro-5-[[1-(3-isopropenylphenyl)-1-methyl-ethyl]carbamoylamino]-N-methyl-benzamide
CID 71453701

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea (CID 989653) is 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea is Cc1cc(C)cc(C(=O)N(NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)c1.
What is the InChIKey of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea?
The InChIKey is SBUXGQJJMZYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-13-10-14(2)12-15(11-13)18(25)24(20(3,4)5)23-19(26)22-17-8-6-16(21)7-9-17/h6-12H,1-5H3,(H2,22,23,26).
What are the key properties of 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea?
1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea has a molecular weight of 373.88 g/mol, XLogP of 4.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-(3,5-dimethylbenzoyl)amino]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 989653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).