N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide

C28H33N3O3 — CID 54825518

IUPACN-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)CNc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-2-3-19-29-28(33)23-11-13-25(14-12-23)31-27(32)21-30-24-15-17-26(18-16-24)34-20-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,2-3,7,10,19-21H2,1H3,(H,29,33)(H,31,32)
InChIKeyWSOXHGDIZDXMLW-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.28
Rot. Bonds13

About N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide

N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide (PubChem CID 54825518) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
PubChem CID54825518
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC NameN-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)CNc2ccc(OCCCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H33N3O3/c1-2-3-19-29-28(33)23-11-13-25(14-12-23)31-27(32)21-30-24-15-17-26(18-16-24)34-20-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,2-3,7,10,19-21H2,1H3,(H,29,33)(H,31,32)
InChIKeyWSOXHGDIZDXMLW-UHFFFAOYSA-N
XLogP5.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-oxo-2-[4-(2-phenylethoxy)anilino]ethyl]amino]-N-propylbenzamide
CID 54836155
N-(4-hexoxyphenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825486
N-ethyl-4-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]benzamide
CID 54823874
4-[(2-anilinoacetyl)amino]-N-butylbenzamide
CID 54810364
N,N-dimethyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide
CID 54825579
N-(4-acetamidophenyl)-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825334
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]-N-(3-methoxypropyl)benzamide
CID 54835385
4-[[2-(3-butoxyanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54832168
N-butyl-4-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832366
N-[4-(2-ethoxyethoxy)phenyl]-2-[4-(3-phenylpropoxy)anilino]acetamide
CID 54825460
N-ethyl-4-[[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54839113

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide?
The IUPAC name of N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide (CID 54825518) is N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide is CCCCNC(=O)c1ccc(NC(=O)CNc2ccc(OCCCc3ccccc3)cc2)cc1.
What is the InChIKey of N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide?
The InChIKey is WSOXHGDIZDXMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-2-3-19-29-28(33)23-11-13-25(14-12-23)31-27(32)21-30-24-15-17-26(18-16-24)34-20-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-18,30H,2-3,7,10,19-21H2,1H3,(H,29,33)(H,31,32).
What are the key properties of N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide?
N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide has a molecular weight of 459.59 g/mol, XLogP of 5.28, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[2-[4-(3-phenylpropoxy)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 54825518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).