N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide

C29H35N3O3 — CID 54841928

IUPACN-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C29H35N3O3/c1-3-4-5-9-18-35-27-17-11-16-26(20-27)31-28(33)21-30-25-15-10-14-24(19-25)29(34)32(2)22-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,3-5,9,18,21-22H2,1-2H3,(H,31,33)
InChIKeyZCRQCPBVAOMFOA-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.97
Rot. Bonds13

About N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide

N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide (PubChem CID 54841928) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
PubChem CID54841928
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
SMILESCCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C29H35N3O3/c1-3-4-5-9-18-35-27-17-11-16-26(20-27)31-28(33)21-30-25-15-10-14-24(19-25)29(34)32(2)22-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,3-5,9,18,21-22H2,1-2H3,(H,31,33)
InChIKeyZCRQCPBVAOMFOA-UHFFFAOYSA-N
XLogP5.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.97
H-Bond Donors ≤ 52
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-N-methyl-3-[[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]amino]benzamide
CID 54841930
N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842111
N-benzyl-3-[[2-[3-(2-ethoxyethoxy)anilino]acetyl]amino]-N-methylbenzamide
CID 54827428
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
CID 54841033
N-(3-hexoxyphenyl)-2-[3-(3-phenylpropoxy)anilino]acetamide
CID 54827901
N-benzyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]benzamide
CID 54842997
N-ethyl-3-[[2-(3-heptoxyanilino)-2-oxoethyl]amino]-N-phenylbenzamide
CID 54838884
N-[3-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]benzamide
CID 54829298
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-benzyl-N-methylbenzamide
CID 54831451
2-(3-hexoxyanilino)-N-[4-(2-phenylethoxy)phenyl]acetamide
CID 54823270
N-[4-[[2-(3-heptoxyanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54829263
3-[[2-(3-heptoxyanilino)acetyl]amino]-N-methylbenzamide
CID 54829228

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide (CID 54841928) is N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide is CCCCCCOc1cccc(NC(=O)CNc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
The InChIKey is ZCRQCPBVAOMFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-3-4-5-9-18-35-27-17-11-16-26(20-27)31-28(33)21-30-25-15-10-14-24(19-25)29(34)32(2)22-23-12-7-6-8-13-23/h6-8,10-17,19-20,30H,3-5,9,18,21-22H2,1-2H3,(H,31,33).
What are the key properties of N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide?
N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide has a molecular weight of 473.62 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54841928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).