N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide

C33H35N3O3 — CID 42704458

IUPACN-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCCN(C(=O)Nc1ccc(C)cc1)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H35N3O3/c1-3-31(26-11-6-4-7-12-26)32(37)34-23-10-24-36(33(38)35-27-17-15-25(2)16-18-27)28-19-21-30(22-20-28)39-29-13-8-5-9-14-29/h4-9,11-22,31H,3,10,23-24H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyJWTGANGUDSTRKX-UHFFFAOYSA-N
MW521.66 g/mol
LogP7.53
Rot. Bonds11

About N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide

N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide (PubChem CID 42704458) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide.

Molecular Properties

Compound NameN-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
PubChem CID42704458
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC NameN-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide
SMILESCCC(C(=O)NCCCN(C(=O)Nc1ccc(C)cc1)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C33H35N3O3/c1-3-31(26-11-6-4-7-12-26)32(37)34-23-10-24-36(33(38)35-27-17-15-25(2)16-18-27)28-19-21-30(22-20-28)39-29-13-8-5-9-14-29/h4-9,11-22,31H,3,10,23-24H2,1-2H3,(H,34,37)(H,35,38)
InChIKeyJWTGANGUDSTRKX-UHFFFAOYSA-N
XLogP7.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1-(4-phenoxyphenyl)urea
CID 4210938
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
(2R)-N-(4-methylphenyl)-2-phenylbutanamide
CID 835806
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
N-[3-[N-[(3-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]heptanamide
CID 42705829
N-[3-[N-[(4-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]cyclohexanecarboxamide
CID 42707093
1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
CID 42707075
2-chloro-N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]-2-phenylacetamide
CID 4661824
2,4-dichloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726419

Frequently Asked Questions

What is the IUPAC name of N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide?
The IUPAC name of N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide (CID 42704458) is N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide.
What is the SMILES notation for N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide?
The canonical SMILES for N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide is CCC(C(=O)NCCCN(C(=O)Nc1ccc(C)cc1)c1ccc(Oc2ccccc2)cc1)c1ccccc1.
What is the InChIKey of N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide?
The InChIKey is JWTGANGUDSTRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-3-31(26-11-6-4-7-12-26)32(37)34-23-10-24-36(33(38)35-27-17-15-25(2)16-18-27)28-19-21-30(22-20-28)39-29-13-8-5-9-14-29/h4-9,11-22,31H,3,10,23-24H2,1-2H3,(H,34,37)(H,35,38).
What are the key properties of N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide?
N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide has a molecular weight of 521.66 g/mol, XLogP of 7.53, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]propyl]-2-phenylbutanamide is sourced from PubChem (CID 42704458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).