N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide

C29H35N3O2 — CID 5177723

IUPACN-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C29H35N3O2/c1-4-5-6-8-11-22-14-16-24(17-15-22)28(33)31-25-18-19-27(32(2)3)26(20-25)29(34)30-21-23-12-9-7-10-13-23/h7,9-10,12-20H,4-6,8,11,21H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyPVDVHXQHMZACSP-UHFFFAOYSA-N
MW457.62 g/mol
LogP6.06
Rot. Bonds11

About N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide

N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide (PubChem CID 5177723) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide.

Molecular Properties

Compound NameN-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
PubChem CID5177723
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC NameN-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide
SMILESCCCCCCc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1
InChIInChI=1S/C29H35N3O2/c1-4-5-6-8-11-22-14-16-24(17-15-22)28(33)31-25-18-19-27(32(2)3)26(20-25)29(34)30-21-23-12-9-7-10-13-23/h7,9-10,12-20H,4-6,8,11,21H2,1-3H3,(H,30,34)(H,31,33)
InChIKeyPVDVHXQHMZACSP-UHFFFAOYSA-N
XLogP6.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-[(4-butoxybenzoyl)amino]-2-(dimethylamino)benzamide
CID 4273058
2-(dimethylamino)-N-[3-(dimethylamino)propyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42747741
N-benzyl-2-(dimethylamino)-5-(ethylcarbamoylamino)benzamide
CID 771458
5-[(4-butylbenzoyl)amino]-N-cyclopropyl-2-(dimethylamino)benzamide
CID 3967282
2-(dimethylamino)-5-[(4-methoxybenzoyl)amino]-N-(2-phenylethyl)benzamide
CID 4638056
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-[(4-hexylbenzoyl)amino]benzamide
CID 42663016
2-(dimethylamino)-N,N-diethyl-5-[(4-phenylbenzoyl)amino]benzamide
CID 7125440
2-(dimethylamino)-N,N-diethyl-5-[(4-ethylbenzoyl)amino]benzamide
CID 5021314
5-[(4-chlorobenzoyl)amino]-2-(dimethylamino)-N-propylbenzamide
CID 3943330
N-benzyl-5-[(3-chloro-4-fluorophenyl)carbamoylamino]-2-(dimethylamino)benzamide
CID 42659105
N-benzyl-4-[(4-heptoxybenzoyl)amino]benzamide
CID 43887413
1-N-benzyl-4-N-(4-ethylphenyl)benzene-1,4-dicarboxamide
CID 109046714

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide?
The IUPAC name of N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide (CID 5177723) is N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide.
What is the SMILES notation for N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide?
The canonical SMILES for N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide is CCCCCCc1ccc(C(=O)Nc2ccc(N(C)C)c(C(=O)NCc3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide?
The InChIKey is PVDVHXQHMZACSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-4-5-6-8-11-22-14-16-24(17-15-22)28(33)31-25-18-19-27(32(2)3)26(20-25)29(34)30-21-23-12-9-7-10-13-23/h7,9-10,12-20H,4-6,8,11,21H2,1-3H3,(H,30,34)(H,31,33).
What are the key properties of N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide?
N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide has a molecular weight of 457.62 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(dimethylamino)-5-[(4-hexylbenzoyl)amino]benzamide is sourced from PubChem (CID 5177723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).