(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane

C21H42N4 — CID 142517086

IUPAC(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane
SMILESC/C(N)=C/C=C(\N)NCC1CC12CCN(CCC(C)(C)C)CC2.CC
InChIInChI=1S/C19H36N4.C2H6/c1-15(20)5-6-17(21)22-14-16-13-19(16)8-11-23(12-9-19)10-7-18(2,3)4;1-2/h5-6,16,22H,7-14,20-21H2,1-4H3;1-2H3/b15-5-,17-6+;
InChIKeyWVRPEJHBCHVNIL-ZZUDNJKRSA-N
MW350.60 g/mol
LogP3.80
Rot. Bonds6

About (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane

(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane (PubChem CID 142517086) has the molecular formula C21H42N4 and a molecular weight of 350.60 g/mol. Its IUPAC name is (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane.

Molecular Properties

Compound Name(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane
PubChem CID142517086
Molecular FormulaC21H42N4
Molecular Weight350.60 g/mol
Exact Mass350.34
IUPAC Name(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane
SMILESC/C(N)=C/C=C(\N)NCC1CC12CCN(CCC(C)(C)C)CC2.CC
InChIInChI=1S/C19H36N4.C2H6/c1-15(20)5-6-17(21)22-14-16-13-19(16)8-11-23(12-9-19)10-7-18(2,3)4;1-2/h5-6,16,22H,7-14,20-21H2,1-4H3;1-2H3/b15-5-,17-6+;
InChIKeyWVRPEJHBCHVNIL-ZZUDNJKRSA-N
XLogP3.80
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane with MolForge

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Related Compounds

N-[(6-hexa-2,4-dien-2-yl-6-azaspiro[2.5]octan-2-yl)methyl]heptan-2-amine
CID 123730506
ethane;N-methyl-1-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-azaspiro[2.5]octan-2-yl]methanamine
CID 144360812
(1E,3Z)-1-(5-azaspiro[2.5]octan-5-yl)penta-1,3-diene-1,4-diamine;ethane
CID 145197608
(2Z,4E)-5-[4-[[4-ethyl-4-(2-methylbutyl)piperidin-1-yl]methyl]piperidin-1-yl]penta-2,4-diene-1,2,5-triamine
CID 166981128
(1E,3E)-4-chloro-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]buta-1,3-diene-1,1,4-triamine
CID 174351795
(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine
CID 142517087
N-methyl-1-[6-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-6-azaspiro[2.5]octan-2-yl]methanamine
CID 144360813
(1E,3Z)-1-(5-azaspiro[2.5]octan-5-yl)penta-1,3-diene-1,4-diamine
CID 145197609

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane?
The IUPAC name of (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane (CID 142517086) is (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane.
What is the SMILES notation for (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane?
The canonical SMILES for (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane is C/C(N)=C/C=C(\N)NCC1CC12CCN(CCC(C)(C)C)CC2.CC.
What is the InChIKey of (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane?
The InChIKey is WVRPEJHBCHVNIL-ZZUDNJKRSA-N. The full InChI is InChI=1S/C19H36N4.C2H6/c1-15(20)5-6-17(21)22-14-16-13-19(16)8-11-23(12-9-19)10-7-18(2,3)4;1-2/h5-6,16,22H,7-14,20-21H2,1-4H3;1-2H3/b15-5-,17-6+;.
What are the key properties of (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane?
(1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane has a molecular weight of 350.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-1-N'-[[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]methyl]penta-1,3-diene-1,1,4-triamine;ethane is sourced from PubChem (CID 142517086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).