N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide

C27H31N3O3 — CID 54839241

IUPACN-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
SMILESCCCCCCOc1ccc(NC(=O)CNc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-2-3-4-8-18-33-25-16-14-22(15-17-25)29-26(31)20-28-23-12-9-13-24(19-23)30-27(32)21-10-6-5-7-11-21/h5-7,9-17,19,28H,2-4,8,18,20H2,1H3,(H,29,31)(H,30,32)
InChIKeyCXPSLOJCXIUKTJ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.95
Rot. Bonds12

About N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide

N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide (PubChem CID 54839241) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
PubChem CID54839241
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide
SMILESCCCCCCOc1ccc(NC(=O)CNc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C27H31N3O3/c1-2-3-4-8-18-33-25-16-14-22(15-17-25)29-26(31)20-28-23-12-9-13-24(19-23)30-27(32)21-10-6-5-7-11-21/h5-7,9-17,19,28H,2-4,8,18,20H2,1H3,(H,29,31)(H,30,32)
InChIKeyCXPSLOJCXIUKTJ-UHFFFAOYSA-N
XLogP5.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.95
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-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842615
3-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844272
N-[3-[[2-(4-ethoxyanilino)acetyl]amino]phenyl]benzamide
CID 54811131
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833379
N-(4-heptoxyphenyl)-2-[3-(2-methoxyethoxy)anilino]acetamide
CID 54829489
3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(1-phenylethyl)benzamide
CID 54842100
N-(3-butoxyphenyl)-2-(4-heptoxyanilino)acetamide
CID 54821837
N-(4-ethoxyphenyl)-2-(3-heptoxyanilino)acetamide
CID 54829289
3-[[2-(4-heptoxyanilino)acetyl]amino]-N-propylbenzamide
CID 54821404
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide (CID 54839241) is N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide is CCCCCCOc1ccc(NC(=O)CNc2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide?
The InChIKey is CXPSLOJCXIUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-3-4-8-18-33-25-16-14-22(15-17-25)29-26(31)20-28-23-12-9-13-24(19-23)30-27(32)21-10-6-5-7-11-21/h5-7,9-17,19,28H,2-4,8,18,20H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide?
N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide has a molecular weight of 445.56 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]benzamide is sourced from PubChem (CID 54839241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).