[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone

C16H27N3O2 — CID 135159606

IUPAC[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC/N=C(\C)N1CCN(C(=O)C2(C)COC2)CC1=C(C)C
InChIInChI=1S/C16H27N3O2/c1-6-17-13(4)19-8-7-18(9-14(19)12(2)3)15(20)16(5)10-21-11-16/h6-11H2,1-5H3/b17-13+
InChIKeyLIOYZYNOTGJUPN-GHRIWEEISA-N
MW293.41 g/mol
LogP1.90
Rot. Bonds2

About [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone

[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone (PubChem CID 135159606) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone.

Molecular Properties

Compound Name[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone
PubChem CID135159606
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone
SMILESCC/N=C(\C)N1CCN(C(=O)C2(C)COC2)CC1=C(C)C
InChIInChI=1S/C16H27N3O2/c1-6-17-13(4)19-8-7-18(9-14(19)12(2)3)15(20)16(5)10-21-11-16/h6-11H2,1-5H3/b17-13+
InChIKeyLIOYZYNOTGJUPN-GHRIWEEISA-N
XLogP1.90
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone?
The IUPAC name of [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone (CID 135159606) is [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone.
What is the SMILES notation for [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone?
The canonical SMILES for [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone is CC/N=C(\C)N1CCN(C(=O)C2(C)COC2)CC1=C(C)C.
What is the InChIKey of [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone?
The InChIKey is LIOYZYNOTGJUPN-GHRIWEEISA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-17-13(4)19-8-7-18(9-14(19)12(2)3)15(20)16(5)10-21-11-16/h6-11H2,1-5H3/b17-13+.
What are the key properties of [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone?
[4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone has a molecular weight of 293.41 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-ethyl-C-methylcarbonimidoyl)-3-propan-2-ylidenepiperazin-1-yl]-(3-methyloxetan-3-yl)methanone is sourced from PubChem (CID 135159606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).