[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate

C18H32N2O4 — CID 90084284

IUPAC[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1OOCNCC1CCC(CN)CC1
InChIInChI=1S/C18H32N2O4/c1-2-18(21)23-16-5-3-4-6-17(16)24-22-13-20-12-15-9-7-14(11-19)8-10-15/h2,14-17,20H,1,3-13,19H2
InChIKeyAVSYDJNIJOLITO-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.29
Rot. Bonds9

About [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate

[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate (PubChem CID 90084284) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate
PubChem CID90084284
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Name[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate
SMILESC=CC(=O)OC1CCCCC1OOCNCC1CCC(CN)CC1
InChIInChI=1S/C18H32N2O4/c1-2-18(21)23-16-5-3-4-6-17(16)24-22-13-20-12-15-9-7-14(11-19)8-10-15/h2,14-17,20H,1,3-13,19H2
InChIKeyAVSYDJNIJOLITO-UHFFFAOYSA-N
XLogP2.29
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate?
The IUPAC name of [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate (CID 90084284) is [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate.
What is the SMILES notation for [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate?
The canonical SMILES for [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate is C=CC(=O)OC1CCCCC1OOCNCC1CCC(CN)CC1.
What is the InChIKey of [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate?
The InChIKey is AVSYDJNIJOLITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-2-18(21)23-16-5-3-4-6-17(16)24-22-13-20-12-15-9-7-14(11-19)8-10-15/h2,14-17,20H,1,3-13,19H2.
What are the key properties of [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate?
[2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[4-(aminomethyl)cyclohexyl]methylamino]methylperoxy]cyclohexyl] prop-2-enoate is sourced from PubChem (CID 90084284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).