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

C13H27N5 — CID 3082751

IUPAC2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine
SMILESNC(N)=NCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C13H27N5/c14-13(15)16-6-3-7-17-8-4-10-18-9-2-1-5-12(18)11-17/h12H,1-11H2,(H4,14,15,16)
InChIKeyAUWYSECDKOAUNS-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.21
Rot. Bonds4

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

2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine (PubChem CID 3082751) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine
PubChem CID3082751
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine
SMILESNC(N)=NCCCN1CCCN2CCCCC2C1
InChIInChI=1S/C13H27N5/c14-13(15)16-6-3-7-17-8-4-10-18-9-2-1-5-12(18)11-17/h12H,1-11H2,(H4,14,15,16)
InChIKeyAUWYSECDKOAUNS-UHFFFAOYSA-N
XLogP0.21
TPSA70.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine?
The IUPAC name of 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine (CID 3082751) is 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine.
What is the SMILES notation for 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine?
The canonical SMILES for 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine is NC(N)=NCCCN1CCCN2CCCCC2C1.
What is the InChIKey of 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine?
The InChIKey is AUWYSECDKOAUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c14-13(15)16-6-3-7-17-8-4-10-18-9-2-1-5-12(18)11-17/h12H,1-11H2,(H4,14,15,16).
What are the key properties of 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine?
2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine has a molecular weight of 253.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-2-yl)propyl]guanidine is sourced from PubChem (CID 3082751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).