N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide

C16H28ClNO2 — CID 103166737

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide
SMILESCCOC1CC(CC(=O)NC2(CCl)CCC(C)CC2)C1
InChIInChI=1S/C16H28ClNO2/c1-3-20-14-8-13(9-14)10-15(19)18-16(11-17)6-4-12(2)5-7-16/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyKFSKWSQUFDDWML-UHFFFAOYSA-N
MW301.86 g/mol
LogP3.50
Rot. Bonds6

About N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide (PubChem CID 103166737) has the molecular formula C16H28ClNO2 and a molecular weight of 301.86 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide
PubChem CID103166737
Molecular FormulaC16H28ClNO2
Molecular Weight301.86 g/mol
Exact Mass301.18
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide
SMILESCCOC1CC(CC(=O)NC2(CCl)CCC(C)CC2)C1
InChIInChI=1S/C16H28ClNO2/c1-3-20-14-8-13(9-14)10-15(19)18-16(11-17)6-4-12(2)5-7-16/h12-14H,3-11H2,1-2H3,(H,18,19)
InChIKeyKFSKWSQUFDDWML-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.86
LogP ≤ 53.50
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-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide (CID 103166737) is N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide is CCOC1CC(CC(=O)NC2(CCl)CCC(C)CC2)C1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide?
The InChIKey is KFSKWSQUFDDWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO2/c1-3-20-14-8-13(9-14)10-15(19)18-16(11-17)6-4-12(2)5-7-16/h12-14H,3-11H2,1-2H3,(H,18,19).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide has a molecular weight of 301.86 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-2-(3-ethoxycyclobutyl)acetamide is sourced from PubChem (CID 103166737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).