2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide

C15H21Cl2N2O+ — CID 8896107

IUPAC2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O/c16-13-6-5-12(14(17)9-13)10-18-15(20)11-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10-11H2,(H,18,20)/p+1
InChIKeyAAEIXPPOMCFGPW-UHFFFAOYSA-O
MW316.25 g/mol
LogP2.07
Rot. Bonds4

About 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide

2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide (PubChem CID 8896107) has the molecular formula C15H21Cl2N2O+ and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
PubChem CID8896107
Molecular FormulaC15H21Cl2N2O+
Molecular Weight316.25 g/mol
Exact Mass315.10
IUPAC Name2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
SMILESO=C(C[NH+]1CCCCCC1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H20Cl2N2O/c16-13-6-5-12(14(17)9-13)10-18-15(20)11-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10-11H2,(H,18,20)/p+1
InChIKeyAAEIXPPOMCFGPW-UHFFFAOYSA-O
XLogP2.07
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8528366
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8591792
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117071
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
(2S)-1-N,2-N-bis[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxamide
CID 139551537
4-chloro-N-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]pyridine-2-carboxamide
CID 9268867
2-(2,4-dichlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 2634680
N-[(2,4-dichlorophenyl)methyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 26018842

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide (CID 8896107) is 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide is O=C(C[NH+]1CCCCCC1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
The InChIKey is AAEIXPPOMCFGPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20Cl2N2O/c16-13-6-5-12(14(17)9-13)10-18-15(20)11-19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8,10-11H2,(H,18,20)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide?
2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide has a molecular weight of 316.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide is sourced from PubChem (CID 8896107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).