4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one

C17H31ClN4O — CID 168818910

IUPAC4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CCCCC1[C@H](C)N1CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C17H31ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1
InChIKeyMTEMFMFQGZNAJJ-KHXRNHLQSA-N
MW342.92 g/mol
LogP1.43
Rot. Bonds3

About 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one

4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one (PubChem CID 168818910) has the molecular formula C17H31ClN4O and a molecular weight of 342.92 g/mol. Its IUPAC name is 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
PubChem CID168818910
Molecular FormulaC17H31ClN4O
Molecular Weight342.92 g/mol
Exact Mass342.22
IUPAC Name4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one
SMILESCC1CCCCC1[C@H](C)N1CCN(C2CNNC(=O)C2Cl)CC1
InChIInChI=1S/C17H31ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1
InChIKeyMTEMFMFQGZNAJJ-KHXRNHLQSA-N
XLogP1.43
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.92
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-[4-[(4-fluoro-2-methylcyclohexyl)methyl]piperazin-1-yl]diazinan-3-one
CID 168818777
4-chloro-5-[1-[(2-methylcyclohexyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 168818606
4-(5-chloro-6-oxodiazinan-4-yl)-1-[(2-cyclohexylcyclohexyl)methyl]piperazin-2-one
CID 168818865
benzyl 4-(5-chloro-6-oxodiazinan-4-yl)piperazine-1-carboxylate
CID 74259864
4-chloro-5-[1-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 142546743
4-chloro-5-[2-[2-(trifluoromethyl)cyclohexyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrazolo[4,3-c]pyridin-5-yl]diazinan-3-one
CID 168818852
4-(5-chloro-6-oxodiazinan-4-yl)-1-[[5-fluoro-2-(trifluoromethyl)cyclohexyl]methyl]piperazin-2-one
CID 149138839
4-(5-cyclohexyloxy-6-oxodiazinan-4-yl)-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818767
1-[(2-methylcyclohexyl)methyl]-4-(5-morpholin-4-yl-6-oxodiazinan-4-yl)piperazin-2-one
CID 168818618
4-[5-(3,6-dihydro-2H-pyran-4-yl)-6-oxodiazinan-4-yl]-1-[(2-methylcyclohexyl)methyl]piperazin-2-one
CID 168818630
(5R)-4-(5-chloro-6-oxodiazinan-4-yl)-1-[(4-fluoro-2-methylcyclohexyl)methyl]-5-methylpiperazin-2-one
CID 147782168
4-chloro-5-[1-[2-(trifluoromethyl)piperidin-3-yl]-3,3a,4,6,7,7a-hexahydro-2H-imidazo[4,5-c]pyridin-5-yl]diazinan-3-one
CID 138484226

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one?
The IUPAC name of 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one (CID 168818910) is 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one is CC1CCCCC1[C@H](C)N1CCN(C2CNNC(=O)C2Cl)CC1.
What is the InChIKey of 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one?
The InChIKey is MTEMFMFQGZNAJJ-KHXRNHLQSA-N. The full InChI is InChI=1S/C17H31ClN4O/c1-12-5-3-4-6-14(12)13(2)21-7-9-22(10-8-21)15-11-19-20-17(23)16(15)18/h12-16,19H,3-11H2,1-2H3,(H,20,23)/t12?,13-,14?,15?,16?/m0/s1.
What are the key properties of 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one?
4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one has a molecular weight of 342.92 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-[(1S)-1-(2-methylcyclohexyl)ethyl]piperazin-1-yl]diazinan-3-one is sourced from PubChem (CID 168818910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).