N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide

C17H23ClN2O2 — CID 138506242

IUPACN-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide
SMILESCC(=O)N1CCCC(N(Cc2ccccc2)C(=O)CCl)CC1
InChIInChI=1S/C17H23ClN2O2/c1-14(21)19-10-5-8-16(9-11-19)20(17(22)12-18)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
InChIKeyNCNFSRUTRBEYJM-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.65
Rot. Bonds4

About N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide

N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide (PubChem CID 138506242) has the molecular formula C17H23ClN2O2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide.

Molecular Properties

Compound NameN-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide
PubChem CID138506242
Molecular FormulaC17H23ClN2O2
Molecular Weight322.84 g/mol
Exact Mass322.14
IUPAC NameN-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide
SMILESCC(=O)N1CCCC(N(Cc2ccccc2)C(=O)CCl)CC1
InChIInChI=1S/C17H23ClN2O2/c1-14(21)19-10-5-8-16(9-11-19)20(17(22)12-18)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
InChIKeyNCNFSRUTRBEYJM-UHFFFAOYSA-N
XLogP2.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-acetylazepane-4-carbonyl)piperidin-4-yl]-2-chloro-N-phenylacetamide
CID 171441034
N-benzyl-2-chloro-N-cyclohex-2-en-1-ylacetamide
CID 11065293
N-benzyl-2-chloro-N-(2-hydroxycyclohexyl)acetamide
CID 118558614
1-[4-[benzyl(methyl)amino]piperidin-1-yl]-2-chloroethanone
CID 66567050
N-benzyl-2-chloro-N-[(1R,2S)-2-hydroxycyclohexyl]acetamide
CID 118558613
2-chloro-N-cyclobutyl-N-[(3-fluorophenyl)methyl]acetamide
CID 166407663
tert-butyl (3S,4S)-4-[benzyl-(2-chloroacetyl)amino]-3-hydroxypiperidine-1-carboxylate
CID 90236031
1-acetyl-N-benzyl-N-methylpiperidine-3-carboxamide
CID 110686080
2-[acetyl-[(4R)-1-(4-phenylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129330177
3-amino-N-benzyl-N-cycloheptylpropanamide
CID 39373340
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
N-[[(3S)-1-benzylpiperidin-3-yl]methyl]-2-chloro-N-cyclopropylacetamide
CID 96553005

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide?
The IUPAC name of N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide (CID 138506242) is N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide.
What is the SMILES notation for N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide?
The canonical SMILES for N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide is CC(=O)N1CCCC(N(Cc2ccccc2)C(=O)CCl)CC1.
What is the InChIKey of N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide?
The InChIKey is NCNFSRUTRBEYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2/c1-14(21)19-10-5-8-16(9-11-19)20(17(22)12-18)13-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3.
What are the key properties of N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide?
N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide has a molecular weight of 322.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylazepan-4-yl)-N-benzyl-2-chloroacetamide is sourced from PubChem (CID 138506242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).