N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide

C13H23ClN2O2 — CID 96554492

IUPACN-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C13H23ClN2O2/c1-9(2)16(10(3)17)12-7-5-4-6-11(12)15-13(18)8-14/h9,11-12H,4-8H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
InChIKeySWZKQRZUBOTOCY-RYUDHWBXSA-N
MW274.79 g/mol
LogP1.91
Rot. Bonds4

About N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide

N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide (PubChem CID 96554492) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide
PubChem CID96554492
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC NameN-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide
SMILESCC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NC(=O)CCl
InChIInChI=1S/C13H23ClN2O2/c1-9(2)16(10(3)17)12-7-5-4-6-11(12)15-13(18)8-14/h9,11-12H,4-8H2,1-3H3,(H,15,18)/t11-,12-/m0/s1
InChIKeySWZKQRZUBOTOCY-RYUDHWBXSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]-N-propan-2-ylacetamide
CID 96554405
2-[[(1S,2R)-2-[acetyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 96554696
2-[[(1R,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]amino]acetic acid
CID 96554699
2-amino-N-[(1S,2R)-2-[methyl(propan-2-yl)amino]cyclohexyl]acetamide
CID 96554848
N-[(1R,2R)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 124526886
N-[(1S,2S)-2-[benzyl(methyl)amino]cyclohexyl]-2-chloroacetamide
CID 96554193
benzyl N-[(1S,2R)-2-[(2-chloroacetyl)-propan-2-ylamino]cyclohexyl]carbamate
CID 96552577
N-[2-[benzyl(ethyl)amino]cyclohexyl]-2-chloroacetamide
CID 66567069
N-[(1R,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminoacetamide
CID 96554525
N-[(1S,2S)-2-[acetyl(ethyl)amino]cyclohexyl]-2-aminoacetamide
CID 96554534
2-chloro-N-cyclopentyl-N-propan-2-ylacetamide
CID 54592476
(2S)-N-[(1S,2S)-2-[acetyl(methyl)amino]cyclohexyl]-2-aminopropanamide
CID 96554576

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide?
The IUPAC name of N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide (CID 96554492) is N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide.
What is the SMILES notation for N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide?
The canonical SMILES for N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide is CC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NC(=O)CCl.
What is the InChIKey of N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide?
The InChIKey is SWZKQRZUBOTOCY-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-9(2)16(10(3)17)12-7-5-4-6-11(12)15-13(18)8-14/h9,11-12H,4-8H2,1-3H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide?
N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide has a molecular weight of 274.79 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[acetyl(propan-2-yl)amino]cyclohexyl]-2-chloroacetamide is sourced from PubChem (CID 96554492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).