N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide

C26H29N3O2 — CID 54795397

IUPACN-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)20-12-10-19(11-13-20)25(31)29-23-6-4-5-22(17-23)28-24(30)16-9-18-7-14-21(27)15-8-18/h4-8,10-15,17H,9,16,27H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyITJATEORMHTLRE-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.39
Rot. Bonds6

About N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide

N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide (PubChem CID 54795397) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
PubChem CID54795397
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccc(N)cc3)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)20-12-10-19(11-13-20)25(31)29-23-6-4-5-22(17-23)28-24(30)16-9-18-7-14-21(27)15-8-18/h4-8,10-15,17H,9,16,27H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyITJATEORMHTLRE-UHFFFAOYSA-N
XLogP5.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795599
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]benzamide
CID 54795411
4-tert-butyl-N-[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]benzamide
CID 100591859
4-[3-(4-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795283
3-(4-aminophenyl)-N-[3-(propanoylamino)phenyl]propanamide
CID 54795372
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
N-(3-bromophenyl)-3-(4-tert-butylphenyl)propanamide
CID 19221197
N-[3-[3-(4-tert-butylphenyl)propanoylamino]phenyl]cyclopropanecarboxamide
CID 55573150
3-[3-(4-tert-butylphenyl)propanoylamino]-N-cyclopropylbenzamide
CID 46698713

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide (CID 54795397) is N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3ccc(N)cc3)c2)cc1.
What is the InChIKey of N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The InChIKey is ITJATEORMHTLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)20-12-10-19(11-13-20)25(31)29-23-6-4-5-22(17-23)28-24(30)16-9-18-7-14-21(27)15-8-18/h4-8,10-15,17H,9,16,27H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide has a molecular weight of 415.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 54795397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).