N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide

C29H34N4O3 — CID 54841033

IUPACN-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O3/c1-3-4-6-17-27(34)31-26-16-10-14-24(19-26)30-20-28(35)32-25-15-9-13-23(18-25)29(36)33(2)21-22-11-7-5-8-12-22/h5,7-16,18-19,30H,3-4,6,17,20-21H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyZPNBUQBWHSWQRV-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.53
Rot. Bonds12

About N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide

N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide (PubChem CID 54841033) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
PubChem CID54841033
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide
SMILESCCCCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O3/c1-3-4-6-17-27(34)31-26-16-10-14-24(19-26)30-20-28(35)32-25-15-9-13-23(18-25)29(36)33(2)21-22-11-7-5-8-12-22/h5,7-16,18-19,30H,3-4,6,17,20-21H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyZPNBUQBWHSWQRV-UHFFFAOYSA-N
XLogP5.53
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.53
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

3-[[2-(3-acetamidoanilino)acetyl]amino]-N-benzyl-N-methylbenzamide
CID 54831451
3-[[2-(3-benzamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54842144
N-benzyl-3-[[2-(3-hexoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54841928
N-benzyl-3-[[2-(butylamino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842110
N-benzyl-3-[[2-(4-butoxyanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842111
3-[[2-(4-acetamidoanilino)-2-oxoethyl]amino]-N-benzyl-N-methylbenzamide
CID 54841952
N-benzyl-3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-methylbenzamide
CID 54813258
N-[3-[[2-oxo-2-(2-phenylethylamino)ethyl]amino]phenyl]hexanamide
CID 54842658
N-benzyl-3-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]amino]-N-methylbenzamide
CID 54842189
N-benzyl-3-[[2-(3-chloro-4-methylanilino)acetyl]amino]-N-methylbenzamide
CID 54816242
3-[[2-[3-[benzyl(methyl)carbamoyl]anilino]-2-oxoethyl]amino]-N-propan-2-ylbenzamide
CID 54833586
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide?
The IUPAC name of N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide (CID 54841033) is N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide.
What is the SMILES notation for N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide?
The canonical SMILES for N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide is CCCCCC(=O)Nc1cccc(NCC(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3)c2)c1.
What is the InChIKey of N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide?
The InChIKey is ZPNBUQBWHSWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-3-4-6-17-27(34)31-26-16-10-14-24(19-26)30-20-28(35)32-25-15-9-13-23(18-25)29(36)33(2)21-22-11-7-5-8-12-22/h5,7-16,18-19,30H,3-4,6,17,20-21H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide?
N-benzyl-3-[[2-[3-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide has a molecular weight of 486.62 g/mol, XLogP of 5.53, 12 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-(hexanoylamino)anilino]acetyl]amino]-N-methylbenzamide is sourced from PubChem (CID 54841033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).