3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide

C12H19ClN2O2 — CID 103603928

IUPAC3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
SMILESO=C(CCCl)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H19ClN2O2/c13-8-6-11(16)15-12(17)14-9-7-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,14,15,16,17)
InChIKeyPXDWLJVNVUMEAP-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.33
Rot. Bonds5

About 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide

3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide (PubChem CID 103603928) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
PubChem CID103603928
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide
SMILESO=C(CCCl)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H19ClN2O2/c13-8-6-11(16)15-12(17)14-9-7-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,14,15,16,17)
InChIKeyPXDWLJVNVUMEAP-UHFFFAOYSA-N
XLogP2.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106177489
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 4277806
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(cyclooctylamino)acetamide
CID 9265253
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930090
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084867
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17398689
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
2-chloro-N-[2-(cyclopenten-1-yl)ethylcarbamoyl]propanamide
CID 106178247
N-[2-(cyclohexen-1-yl)ethyl]-3-(cyclopentylamino)propanamide
CID 109013591
trans-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8019494
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide (CID 103603928) is 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide is O=C(CCCl)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide?
The InChIKey is PXDWLJVNVUMEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c13-8-6-11(16)15-12(17)14-9-7-10-4-2-1-3-5-10/h4H,1-3,5-9H2,(H2,14,15,16,17).
What are the key properties of 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide?
3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide has a molecular weight of 258.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]propanamide is sourced from PubChem (CID 103603928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).