N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide

C29H35N3O3 — CID 54842997

IUPACN-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C29H35N3O3/c1-2-3-4-5-9-18-35-27-17-11-16-26(20-27)32-28(33)22-30-25-15-10-14-24(19-25)29(34)31-21-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,2-5,9,18,21-22H2,1H3,(H,31,34)(H,32,33)
InChIKeyLDERHOCHPXEFNV-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.02
Rot. Bonds14

About N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide

N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide (PubChem CID 54842997) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
PubChem CID54842997
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
SMILESCCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccccc3)c2)c1
InChIInChI=1S/C29H35N3O3/c1-2-3-4-5-9-18-35-27-17-11-16-26(20-27)32-28(33)22-30-25-15-10-14-24(19-25)29(34)31-21-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,2-5,9,18,21-22H2,1H3,(H,31,34)(H,32,33)
InChIKeyLDERHOCHPXEFNV-UHFFFAOYSA-N
XLogP6.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.02
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-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]benzamide
CID 54827557
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228
N-(furan-2-ylmethyl)-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834514
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119
N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54841928
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
3-[[2-(3-hexoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54823185
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882
N-ethyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838884
N-ethyl-3-[[2-(3-propoxyanilino)acetyl]amino]benzamide
CID 36861007

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The IUPAC name of N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide (CID 54842997) is N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide.
What is the SMILES notation for N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The canonical SMILES for N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide is CCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)NCc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
The InChIKey is LDERHOCHPXEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-2-3-4-5-9-18-35-27-17-11-16-26(20-27)32-28(33)22-30-25-15-10-14-24(19-25)29(34)31-21-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,2-5,9,18,21-22H2,1H3,(H,31,34)(H,32,33).
What are the key properties of N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide?
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide has a molecular weight of 473.62 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 54842997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).