3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one

C13H20ClN3O — CID 65028801

IUPAC3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NC2(CCl)CCCCC2)c1=O
InChIInChI=1S/C13H20ClN3O/c1-2-17-9-8-15-11(12(17)18)16-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10H2,1H3,(H,15,16)
InChIKeyYKLYYOQQGZSLLA-UHFFFAOYSA-N
MW269.78 g/mol
LogP2.62
Rot. Bonds4

About 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one

3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one (PubChem CID 65028801) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one.

Molecular Properties

Compound Name3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one
PubChem CID65028801
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one
SMILESCCn1ccnc(NC2(CCl)CCCCC2)c1=O
InChIInChI=1S/C13H20ClN3O/c1-2-17-9-8-15-11(12(17)18)16-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10H2,1H3,(H,15,16)
InChIKeyYKLYYOQQGZSLLA-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(chloromethyl)cyclohexyl]amino]-1-propylpyrazin-2-one
CID 65028800
3-[[1-(hydroxymethyl)cyclohexyl]amino]-1-methylpyrazin-2-one
CID 62940974
N-[1-(chloromethyl)-4-methylcyclohexyl]-1-ethylimidazol-2-amine
CID 65028463
2-[1-[(1-ethylimidazol-2-yl)amino]cyclohexyl]acetic acid
CID 64700993
3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-1-propylpyrazin-2-one
CID 62928639
3-[[1-(aminomethyl)-3-methylcyclohexyl]amino]-1-propylpyrazin-2-one
CID 63761629
1-ethyl-3-(2-piperidin-1-ylethylamino)pyrazin-2-one
CID 62927574
3-[[1-(hydroxymethyl)cyclopentyl]amino]-1-propan-2-ylpyrazin-2-one
CID 55155845
N-[1-(chloromethyl)cyclopentyl]-3-methylpyridin-2-amine
CID 65029490
1-[(1-ethylimidazol-2-yl)amino]cycloheptane-1-carboxylic acid
CID 62137475
1-ethyl-3-[(2-methoxycyclopentyl)amino]pyrazin-2-one
CID 62928461
3-bromo-N-[1-(chloromethyl)cyclopentyl]-4-methylpyridin-2-amine
CID 106878934

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one?
The IUPAC name of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one (CID 65028801) is 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one.
What is the SMILES notation for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one?
The canonical SMILES for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one is CCn1ccnc(NC2(CCl)CCCCC2)c1=O.
What is the InChIKey of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one?
The InChIKey is YKLYYOQQGZSLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-2-17-9-8-15-11(12(17)18)16-13(10-14)6-4-3-5-7-13/h8-9H,2-7,10H2,1H3,(H,15,16).
What are the key properties of 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one?
3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one has a molecular weight of 269.78 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(chloromethyl)cyclohexyl]amino]-1-ethylpyrazin-2-one is sourced from PubChem (CID 65028801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).