1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine

C15H29N3O — CID 163927262

IUPAC1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine
SMILESCC[C@H]1CNC[C@@H](CNCOCC/C=C\C=N\C)C1
InChIInChI=1S/C15H29N3O/c1-3-14-9-15(11-17-10-14)12-18-13-19-8-6-4-5-7-16-2/h4-5,7,14-15,17-18H,3,6,8-13H2,1-2H3/b5-4-,16-7+/t14-,15+/m1/s1
InChIKeyRFOMEWHQBYBFDL-NUXTUIOCSA-N
MW267.42 g/mol
LogP1.83
Rot. Bonds9

About 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine

1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine (PubChem CID 163927262) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine.

Molecular Properties

Compound Name1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine
PubChem CID163927262
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine
SMILESCC[C@H]1CNC[C@@H](CNCOCC/C=C\C=N\C)C1
InChIInChI=1S/C15H29N3O/c1-3-14-9-15(11-17-10-14)12-18-13-19-8-6-4-5-7-16-2/h4-5,7,14-15,17-18H,3,6,8-13H2,1-2H3/b5-4-,16-7+/t14-,15+/m1/s1
InChIKeyRFOMEWHQBYBFDL-NUXTUIOCSA-N
XLogP1.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-5-(piperidin-4-ylmethyl)-2,3-dihydropyridine
CID 91022622

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine?
The IUPAC name of 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine (CID 163927262) is 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine.
What is the SMILES notation for 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine?
The canonical SMILES for 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine is CC[C@H]1CNC[C@@H](CNCOCC/C=C\C=N\C)C1.
What is the InChIKey of 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine?
The InChIKey is RFOMEWHQBYBFDL-NUXTUIOCSA-N. The full InChI is InChI=1S/C15H29N3O/c1-3-14-9-15(11-17-10-14)12-18-13-19-8-6-4-5-7-16-2/h4-5,7,14-15,17-18H,3,6,8-13H2,1-2H3/b5-4-,16-7+/t14-,15+/m1/s1.
What are the key properties of 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine?
1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine has a molecular weight of 267.42 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-5-ethylpiperidin-3-yl]-N-[[(Z)-5-methyliminopent-3-enoxy]methyl]methanamine is sourced from PubChem (CID 163927262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).