2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine

C15H27N5 — CID 89250349

IUPAC2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine
SMILESC=C(/C=C(/CCC)N=C(N)N)N1CC2CCC(C1)N2C
InChIInChI=1S/C15H27N5/c1-4-5-12(18-15(16)17)8-11(2)20-9-13-6-7-14(10-20)19(13)3/h8,13-14H,2,4-7,9-10H2,1,3H3,(H4,16,17,18)/b12-8-
InChIKeyLWGYZYXHUSHENP-WQLSENKSSA-N
MW277.42 g/mol
LogP1.24
Rot. Bonds5

About 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine

2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine (PubChem CID 89250349) has the molecular formula C15H27N5 and a molecular weight of 277.42 g/mol. Its IUPAC name is 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine.

Molecular Properties

Compound Name2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine
PubChem CID89250349
Molecular FormulaC15H27N5
Molecular Weight277.42 g/mol
Exact Mass277.23
IUPAC Name2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine
SMILESC=C(/C=C(/CCC)N=C(N)N)N1CC2CCC(C1)N2C
InChIInChI=1S/C15H27N5/c1-4-5-12(18-15(16)17)8-11(2)20-9-13-6-7-14(10-20)19(13)3/h8,13-14H,2,4-7,9-10H2,1,3H3,(H4,16,17,18)/b12-8-
InChIKeyLWGYZYXHUSHENP-WQLSENKSSA-N
XLogP1.24
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine?
The IUPAC name of 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine (CID 89250349) is 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine.
What is the SMILES notation for 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine?
The canonical SMILES for 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine is C=C(/C=C(/CCC)N=C(N)N)N1CC2CCC(C1)N2C.
What is the InChIKey of 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine?
The InChIKey is LWGYZYXHUSHENP-WQLSENKSSA-N. The full InChI is InChI=1S/C15H27N5/c1-4-5-12(18-15(16)17)8-11(2)20-9-13-6-7-14(10-20)19(13)3/h8,13-14H,2,4-7,9-10H2,1,3H3,(H4,16,17,18)/b12-8-.
What are the key properties of 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine?
2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine has a molecular weight of 277.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)hepta-1,3-dien-4-yl]guanidine is sourced from PubChem (CID 89250349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).