N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide

C19H30ClN2O+ — CID 159712870

IUPACN-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(Cl)cc2C)CCCCCC1
InChIInChI=1S/C19H29ClN2O/c1-5-22(10-8-6-7-9-11-22)16(4)19(23)21-18-14(2)12-17(20)13-15(18)3/h12-13,16H,5-11H2,1-4H3/p+1
InChIKeyGHWANXXNXKBAFP-UHFFFAOYSA-O
MW337.92 g/mol
LogP4.69
Rot. Bonds4

About N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide

N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide (PubChem CID 159712870) has the molecular formula C19H30ClN2O+ and a molecular weight of 337.92 g/mol. Its IUPAC name is N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
PubChem CID159712870
Molecular FormulaC19H30ClN2O+
Molecular Weight337.92 g/mol
Exact Mass337.20
IUPAC NameN-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide
SMILESCC[N+]1(C(C)C(=O)Nc2c(C)cc(Cl)cc2C)CCCCCC1
InChIInChI=1S/C19H29ClN2O/c1-5-22(10-8-6-7-9-11-22)16(4)19(23)21-18-14(2)12-17(20)13-15(18)3/h12-13,16H,5-11H2,1-4H3/p+1
InChIKeyGHWANXXNXKBAFP-UHFFFAOYSA-O
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
N-(4-cyano-2,6-dimethylphenyl)-2-(1-ethylpyrrolidin-1-ium-1-yl)propanamide;yttrium
CID 162256206
methyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)propanoylamino]-3-methylbenzoate
CID 158612778
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)propanamide
CID 155615643
[1-(4-chloro-2,6-dimethylanilino)-1-oxobutan-2-yl]-trimethylphosphanium;yttrium
CID 159771868
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
[1-(4-chloro-2,6-dimethylanilino)-1-oxobutan-2-yl]-triethylphosphanium;yttrium
CID 160515011
ethyl 5-chloro-3-methyl-2-[2-(1-methylpiperidin-1-ium-1-yl)pentanoylamino]benzoate
CID 155693106

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide (CID 159712870) is N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide is CC[N+]1(C(C)C(=O)Nc2c(C)cc(Cl)cc2C)CCCCCC1.
What is the InChIKey of N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide?
The InChIKey is GHWANXXNXKBAFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29ClN2O/c1-5-22(10-8-6-7-9-11-22)16(4)19(23)21-18-14(2)12-17(20)13-15(18)3/h12-13,16H,5-11H2,1-4H3/p+1.
What are the key properties of N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide?
N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide has a molecular weight of 337.92 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,6-dimethylphenyl)-2-(1-ethylazepan-1-ium-1-yl)propanamide is sourced from PubChem (CID 159712870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).