3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

C19H23Cl2N2O+ — CID 87782672

IUPAC3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)c1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O/c1-23(2,14-15-9-10-17(20)18(21)13-15)12-6-11-22-19(24)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1
InChIKeyBGPCCIZHUCZXNG-UHFFFAOYSA-O
MW366.31 g/mol
LogP4.39
Rot. Bonds7

About 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (PubChem CID 87782672) has the molecular formula C19H23Cl2N2O+ and a molecular weight of 366.31 g/mol. Its IUPAC name is 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
PubChem CID87782672
Molecular FormulaC19H23Cl2N2O+
Molecular Weight366.31 g/mol
Exact Mass365.12
IUPAC Name3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)c1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22Cl2N2O/c1-23(2,14-15-9-10-17(20)18(21)13-15)12-6-11-22-19(24)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1
InChIKeyBGPCCIZHUCZXNG-UHFFFAOYSA-O
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3,4-dichlorophenyl)methyl-ethylamino]-3-oxopropyl]benzamide
CID 55916150
2-benzamidoethyl-dimethyl-octylazanium
CID 101426942
3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 11642577
N-[2-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975738
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
(4-ethylphenyl)methyl-dimethyl-[3-[[4-[5-(trimethylazaniumyl)pentanoyl]benzoyl]amino]propyl]azanium
CID 158146250
[4-(3-amino-5-chlorophenyl)-2-ethylbutyl]-(3-benzamidopropyl)-dimethylazanium
CID 54212133
benzyl-[3-[[6-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-carbonyl]amino]propyl]-dimethylazanium
CID 135495469
3-[(3,4-dichlorophenyl)methoxy]-N-(3-methoxypropyl)benzamide
CID 8815252
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
2-benzamidoethyl-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethyl]-dimethylazanium
CID 58398769
N-(4-acetamidobutyl)-3,4-dichlorobenzamide
CID 110358538

Frequently Asked Questions

What is the IUPAC name of 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The IUPAC name of 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (CID 87782672) is 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is C[N+](C)(CCCNC(=O)c1ccccc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The InChIKey is BGPCCIZHUCZXNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22Cl2N2O/c1-23(2,14-15-9-10-17(20)18(21)13-15)12-6-11-22-19(24)16-7-4-3-5-8-16/h3-5,7-10,13H,6,11-12,14H2,1-2H3/p+1.
What are the key properties of 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium has a molecular weight of 366.31 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 87782672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).