3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide

C23H31N3O3 — CID 54844364

IUPAC3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
SMILESCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C23H31N3O3/c1-5-6-13-29-20-12-8-11-19(15-20)25-21(27)16-24-18-10-7-9-17(14-18)22(28)26-23(2,3)4/h7-12,14-15,24H,5-6,13,16H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyNJSIISWORBQOGS-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.44
Rot. Bonds9

About 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide

3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide (PubChem CID 54844364) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
PubChem CID54844364
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide
SMILESCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NC(C)(C)C)c2)c1
InChIInChI=1S/C23H31N3O3/c1-5-6-13-29-20-12-8-11-19(15-20)25-21(27)16-24-18-10-7-9-17(14-18)22(28)26-23(2,3)4/h7-12,14-15,24H,5-6,13,16H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyNJSIISWORBQOGS-UHFFFAOYSA-N
XLogP4.44
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54844265
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228
3-[[2-(3-butoxyanilino)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54825060
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119
3-[[2-oxo-2-(3-propoxyanilino)ethyl]amino]-N-propylbenzamide
CID 54838865
N-tert-butyl-4-[[2-(3-ethoxyanilino)acetyl]amino]benzamide
CID 54826253
N-butyl-3-[[2-[3-(2-ethoxyethoxy)anilino]-2-oxoethyl]amino]benzamide
CID 54834312
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
N-tert-butyl-3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844494
2-(4-butoxyanilino)-N-(3-propoxyphenyl)acetamide
CID 54820125

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide?
The IUPAC name of 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide (CID 54844364) is 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide.
What is the SMILES notation for 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide?
The canonical SMILES for 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide is CCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NC(C)(C)C)c2)c1.
What is the InChIKey of 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide?
The InChIKey is NJSIISWORBQOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-6-13-29-20-12-8-11-19(15-20)25-21(27)16-24-18-10-7-9-17(14-18)22(28)26-23(2,3)4/h7-12,14-15,24H,5-6,13,16H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide?
3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide has a molecular weight of 397.52 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-tert-butylbenzamide is sourced from PubChem (CID 54844364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).