1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

C22H35N7O — CID 111304401

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N7O/c1-2-23-22(25-17-21-27-26-20-11-5-3-8-14-29(20)21)24-16-18(19-10-9-15-30-19)28-12-6-4-7-13-28/h9-10,15,18H,2-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyQHUAUKIZXHCAND-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.88
Rot. Bonds7

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (PubChem CID 111304401) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
PubChem CID111304401
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N7O/c1-2-23-22(25-17-21-27-26-20-11-5-3-8-14-29(20)21)24-16-18(19-10-9-15-30-19)28-12-6-4-7-13-28/h9-10,15,18H,2-8,11-14,16-17H2,1H3,(H2,23,24,25)
InChIKeyQHUAUKIZXHCAND-UHFFFAOYSA-N
XLogP2.88
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111304263
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111008511
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111303805
1-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111304178
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008294
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111020392
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111304925
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111304807
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111304290

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine (CID 111304401) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-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-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
The InChIKey is QHUAUKIZXHCAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-2-23-22(25-17-21-27-26-20-11-5-3-8-14-29(20)21)24-16-18(19-10-9-15-30-19)28-12-6-4-7-13-28/h9-10,15,18H,2-8,11-14,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine has a molecular weight of 413.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine is sourced from PubChem (CID 111304401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).