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

C26H29N3O2 — CID 54795599

IUPACN-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3cccc(N)c3)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-23-9-5-8-22(17-23)28-24(30)15-10-18-6-4-7-21(27)16-18/h4-9,11-14,16-17H,10,15,27H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPJZNUSATGFQYAW-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.39
Rot. Bonds6

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

N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide (PubChem CID 54795599) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
PubChem CID54795599
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3cccc(N)c3)c2)cc1
InChIInChI=1S/C26H29N3O2/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-23-9-5-8-22(17-23)28-24(30)15-10-18-6-4-7-21(27)16-18/h4-9,11-14,16-17H,10,15,27H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPJZNUSATGFQYAW-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide
CID 54795397
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-3-phenylpropanamide
CID 54795568
4-tert-butyl-N-[3-[3-(4-methoxyphenyl)propanoylamino]phenyl]benzamide
CID 100591859
N-[3-(butanoylamino)phenyl]-4-tert-butylbenzamide
CID 4003152
N,N'-bis[3-[(4-tert-butylbenzoyl)amino]phenyl]decanediamide
CID 17232408
N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]hexanamide
CID 54795554
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]benzamide
CID 54795411
3-(3-aminophenyl)-N-(3-bromophenyl)propanamide
CID 28713600
3-(4-tert-butylphenyl)-N-(3-chlorophenyl)propanamide
CID 19221190
4-[3-(3-aminophenyl)propanoylamino]-N,N-dimethylbenzamide
CID 54795591
4-[3-(4-aminophenyl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54795283

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide (CID 54795599) is N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CCc3cccc(N)c3)c2)cc1.
What is the InChIKey of N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
The InChIKey is PJZNUSATGFQYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)20-13-11-19(12-14-20)25(31)29-23-9-5-8-22(17-23)28-24(30)15-10-18-6-4-7-21(27)16-18/h4-9,11-14,16-17H,10,15,27H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-[3-[3-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide?
N-[3-[3-(3-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-(3-aminophenyl)propanoylamino]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 54795599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).