3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide

C13H23ClN2O2 — CID 54947973

IUPAC3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide
SMILESCCC1CCC(N(C)C(=O)NC(=O)CCCl)CC1
InChIInChI=1S/C13H23ClN2O2/c1-3-10-4-6-11(7-5-10)16(2)13(18)15-12(17)8-9-14/h10-11H,3-9H2,1-2H3,(H,15,17,18)
InChIKeyYXTSGBSDCIYDOF-UHFFFAOYSA-N
MW274.79 g/mol
LogP2.75
Rot. Bonds4

About 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide

3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide (PubChem CID 54947973) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide
PubChem CID54947973
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide
SMILESCCC1CCC(N(C)C(=O)NC(=O)CCCl)CC1
InChIInChI=1S/C13H23ClN2O2/c1-3-10-4-6-11(7-5-10)16(2)13(18)15-12(17)8-9-14/h10-11H,3-9H2,1-2H3,(H,15,17,18)
InChIKeyYXTSGBSDCIYDOF-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide?
The IUPAC name of 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide (CID 54947973) is 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide?
The canonical SMILES for 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide is CCC1CCC(N(C)C(=O)NC(=O)CCCl)CC1.
What is the InChIKey of 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide?
The InChIKey is YXTSGBSDCIYDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-3-10-4-6-11(7-5-10)16(2)13(18)15-12(17)8-9-14/h10-11H,3-9H2,1-2H3,(H,15,17,18).
What are the key properties of 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide?
3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide has a molecular weight of 274.79 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-ethylcyclohexyl)-methylcarbamoyl]propanamide is sourced from PubChem (CID 54947973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).