2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine

C12H25N5 — CID 3082750

IUPAC2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine
SMILESNC(N)=NCCN1CCCN2CCCCC2C1
InChIInChI=1S/C12H25N5/c13-12(14)15-5-9-16-6-3-8-17-7-2-1-4-11(17)10-16/h11H,1-10H2,(H4,13,14,15)
InChIKeyKWSXCMNCCVJJCH-UHFFFAOYSA-N
MW239.37 g/mol
LogP-0.18
Rot. Bonds3

About 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine

2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine (PubChem CID 3082750) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine
PubChem CID3082750
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC Name2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine
SMILESNC(N)=NCCN1CCCN2CCCCC2C1
InChIInChI=1S/C12H25N5/c13-12(14)15-5-9-16-6-3-8-17-7-2-1-4-11(17)10-16/h11H,1-10H2,(H4,13,14,15)
InChIKeyKWSXCMNCCVJJCH-UHFFFAOYSA-N
XLogP-0.18
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 5-0.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine?
The IUPAC name of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine (CID 3082750) is 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine is NC(N)=NCCN1CCCN2CCCCC2C1.
What is the InChIKey of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine?
The InChIKey is KWSXCMNCCVJJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5/c13-12(14)15-5-9-16-6-3-8-17-7-2-1-4-11(17)10-16/h11H,1-10H2,(H4,13,14,15).
What are the key properties of 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine?
2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine has a molecular weight of 239.37 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)ethyl]guanidine is sourced from PubChem (CID 3082750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).