(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine

C13H23N3O — CID 129310447

IUPAC(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine
SMILESC=C/C=C(\C=C(/C)OC)N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C13H23N3O/c1-4-5-13(6-10(2)17-3)16-8-11(14)7-12(15)9-16/h4-6,11-12H,1,7-9,14-15H2,2-3H3/b10-6+,13-5+/t11-,12+
InChIKeyNGHCRKRSUMQAQY-ZKEYHEBZSA-N
MW237.35 g/mol
LogP0.97
Rot. Bonds4

About (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine

(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine (PubChem CID 129310447) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine
PubChem CID129310447
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine
SMILESC=C/C=C(\C=C(/C)OC)N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C13H23N3O/c1-4-5-13(6-10(2)17-3)16-8-11(14)7-12(15)9-16/h4-6,11-12H,1,7-9,14-15H2,2-3H3/b10-6+,13-5+/t11-,12+
InChIKeyNGHCRKRSUMQAQY-ZKEYHEBZSA-N
XLogP0.97
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine?
The IUPAC name of (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine (CID 129310447) is (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine?
The canonical SMILES for (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine is C=C/C=C(\C=C(/C)OC)N1C[C@H](N)C[C@H](N)C1.
What is the InChIKey of (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine?
The InChIKey is NGHCRKRSUMQAQY-ZKEYHEBZSA-N. The full InChI is InChI=1S/C13H23N3O/c1-4-5-13(6-10(2)17-3)16-8-11(14)7-12(15)9-16/h4-6,11-12H,1,7-9,14-15H2,2-3H3/b10-6+,13-5+/t11-,12+.
What are the key properties of (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine?
(3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine has a molecular weight of 237.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(3E,5E)-6-methoxyhepta-1,3,5-trien-4-yl]piperidine-3,5-diamine is sourced from PubChem (CID 129310447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).