N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide

C26H29N2O3+ — CID 71462191

IUPACN-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide
SMILESCC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1
InChIKeyPVVPGZPDJJVPBD-UHFFFAOYSA-O
MW417.53 g/mol
LogP5.07
Rot. Bonds11

About N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide

N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide (PubChem CID 71462191) has the molecular formula C26H29N2O3+ and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide
PubChem CID71462191
Molecular FormulaC26H29N2O3+
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC NameN-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide
SMILESCC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1
InChIInChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1
InChIKeyPVVPGZPDJJVPBD-UHFFFAOYSA-O
XLogP5.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetylphenyl)-4-methoxybenzamide
CID 3509429
N-ethyl-2-[(4-hexoxybenzoyl)amino]benzamide
CID 4933761
N-methyl-2-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17354045
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
2-[(4-pentoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4935218
2-[[4-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 15943277
N-(2-acetylphenyl)-4-phenylbenzamide
CID 4799727
N-benzyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 4952787
2-[(4-butoxybenzoyl)amino]-N,N-dimethylbenzamide
CID 4936280
N-(2-methoxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]amino]benzamide
CID 17150371
2-[(4-pentoxybenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 2463988

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide?
The IUPAC name of N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide (CID 71462191) is N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide?
The canonical SMILES for N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide is CC(=O)c1ccccc1NC(=O)c1ccc(OCCCCCC[n+]2ccccc2)cc1.
What is the InChIKey of N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide?
The InChIKey is PVVPGZPDJJVPBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O3/c1-21(29)24-11-5-6-12-25(24)27-26(30)22-13-15-23(16-14-22)31-20-10-3-2-7-17-28-18-8-4-9-19-28/h4-6,8-9,11-16,18-19H,2-3,7,10,17,20H2,1H3/p+1.
What are the key properties of N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide?
N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide has a molecular weight of 417.53 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-(6-pyridin-1-ium-1-ylhexoxy)benzamide is sourced from PubChem (CID 71462191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).