4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide

C33H35N3O3 — CID 42726194

IUPAC4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H35N3O3/c1-24-10-16-27(17-11-24)35-32(38)36(28-18-20-30(21-19-28)39-29-8-6-5-7-9-29)23-22-34-31(37)25-12-14-26(15-13-25)33(2,3)4/h5-21H,22-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyNRMIJFALDIGNMM-UHFFFAOYSA-N
MW521.66 g/mol
LogP7.55
Rot. Bonds8

About 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide

4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide (PubChem CID 42726194) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
PubChem CID42726194
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
SMILESCc1ccc(NC(=O)N(CCNC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C33H35N3O3/c1-24-10-16-27(17-11-24)35-32(38)36(28-18-20-30(21-19-28)39-29-8-6-5-7-9-29)23-22-34-31(37)25-12-14-26(15-13-25)33(2,3)4/h5-21H,22-23H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyNRMIJFALDIGNMM-UHFFFAOYSA-N
XLogP7.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]-4-methylbenzamide
CID 42705451
2,4-dichloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726419
3-cyclopentyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]propanamide
CID 42725939
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
CID 42657933
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
CID 42704458
N-[3-[4-(4-methylphenoxy)anilino]-3-oxopropyl]benzamide
CID 24636986
4-ethyl-N-[3-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42702782
4-butyl-N-[3-[N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42702208

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide (CID 42726194) is 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide is Cc1ccc(NC(=O)N(CCNC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide?
The InChIKey is NRMIJFALDIGNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-24-10-16-27(17-11-24)35-32(38)36(28-18-20-30(21-19-28)39-29-8-6-5-7-9-29)23-22-34-31(37)25-12-14-26(15-13-25)33(2,3)4/h5-21H,22-23H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide?
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide has a molecular weight of 521.66 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide is sourced from PubChem (CID 42726194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).