1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C16H28N6O — CID 71879101

IUPAC1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC
InChIInChI=1S/C16H28N6O/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15/h3H,1,4-13H2,2H3,(H2,17,18,19)
InChIKeyNGLKPKNGMWCXIA-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.26
Rot. Bonds8

About 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 71879101) has the molecular formula C16H28N6O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID71879101
Molecular FormulaC16H28N6O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESC=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC
InChIInChI=1S/C16H28N6O/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15/h3H,1,4-13H2,2H3,(H2,17,18,19)
InChIKeyNGLKPKNGMWCXIA-UHFFFAOYSA-N
XLogP1.26
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enyl-3-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 32352805
1-prop-2-enyl-3-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 32352816
1-prop-2-enyl-3-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]thiourea
CID 42945459
4-methoxy-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butan-2-amine
CID 61871293
3-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-1-amine
CID 62479850
1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 71879100
2-methoxy-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 81078919
N-[(3-methyloxetan-3-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 107235255
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 109384224
1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109483010
1-hept-6-enyl-1,2-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 109483011
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 109483363

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 71879101) is 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is C=CCN/C(=N\Cc1nnc2n1CCCCC2)NCCCOC.
What is the InChIKey of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is NGLKPKNGMWCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O/c1-3-9-17-16(18-10-7-12-23-2)19-13-15-21-20-14-8-5-4-6-11-22(14)15/h3H,1,4-13H2,2H3,(H2,17,18,19).
What are the key properties of 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-prop-2-enyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 71879101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).