(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine

C16H27N3O — CID 129110459

IUPAC(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C(OC)=C(/C)N)N1CCC2(CCNC2)CC1
InChIInChI=1S/C16H27N3O/c1-4-14(11-15(20-3)13(2)17)19-9-6-16(7-10-19)5-8-18-12-16/h4,11,18H,1,5-10,12,17H2,2-3H3/b14-11+,15-13-
InChIKeyMOHCVLURPTYNTL-HKHVJCFFSA-N
MW277.41 g/mol
LogP1.97
Rot. Bonds4

About (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine

(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine (PubChem CID 129110459) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine
PubChem CID129110459
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C(OC)=C(/C)N)N1CCC2(CCNC2)CC1
InChIInChI=1S/C16H27N3O/c1-4-14(11-15(20-3)13(2)17)19-9-6-16(7-10-19)5-8-18-12-16/h4,11,18H,1,5-10,12,17H2,2-3H3/b14-11+,15-13-
InChIKeyMOHCVLURPTYNTL-HKHVJCFFSA-N
XLogP1.97
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.97
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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Related Compounds

2-[(4-Methoxycyclohepta-1,3,5-trien-1-yl)methyl]-1-methylidene-2,8-diazaspiro[4.5]decane
CID 143012993

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine (CID 129110459) is (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine is C=C/C(=C\C(OC)=C(/C)N)N1CCC2(CCNC2)CC1.
What is the InChIKey of (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine?
The InChIKey is MOHCVLURPTYNTL-HKHVJCFFSA-N. The full InChI is InChI=1S/C16H27N3O/c1-4-14(11-15(20-3)13(2)17)19-9-6-16(7-10-19)5-8-18-12-16/h4,11,18H,1,5-10,12,17H2,2-3H3/b14-11+,15-13-.
What are the key properties of (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine?
(2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine has a molecular weight of 277.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(2,8-diazaspiro[4.5]decan-8-yl)-3-methoxyhepta-2,4,6-trien-2-amine is sourced from PubChem (CID 129110459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).