N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide

C16H23ClN2O — CID 96554193

IUPACN-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
SMILESCN(Cc1ccccc1)[C@H]1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C16H23ClN2O/c1-19(12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-16(20)11-17/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyPDRDKSNPCXMMAJ-GJZGRUSLSA-N
MW294.83 g/mol
LogP2.78
Rot. Bonds5

About N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide

N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide (PubChem CID 96554193) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
PubChem CID96554193
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
SMILESCN(Cc1ccccc1)[C@H]1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C16H23ClN2O/c1-19(12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-16(20)11-17/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyPDRDKSNPCXMMAJ-GJZGRUSLSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide?
The IUPAC name of N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide (CID 96554193) is N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide.
What is the SMILES notation for N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide?
The canonical SMILES for N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide is CN(Cc1ccccc1)[C@H]1CCCC[C@@H]1NC(=O)CCl.
What is the InChIKey of N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide?
The InChIKey is PDRDKSNPCXMMAJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-19(12-13-7-3-2-4-8-13)15-10-6-5-9-14(15)18-16(20)11-17/h2-4,7-8,14-15H,5-6,9-12H2,1H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide?
N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide has a molecular weight of 294.83 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide is sourced from PubChem (CID 96554193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).