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

C22H35N7O — CID 111303805

IUPAC1-[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
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N7O/c1-23-22(24-12-11-21-27-26-20-10-4-2-7-15-29(20)21)25-17-18(19-9-8-16-30-19)28-13-5-3-6-14-28/h8-9,16,18H,2-7,10-15,17H2,1H3,(H2,23,24,25)
InChIKeyMPUINNZYPNRPPI-UHFFFAOYSA-N
MW413.57 g/mol
LogP2.53
Rot. Bonds7

About 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

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 (PubChem CID 111303805) has the molecular formula C22H35N7O and a molecular weight of 413.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID111303805
Molecular FormulaC22H35N7O
Molecular Weight413.57 g/mol
Exact Mass413.29
IUPAC Name1-[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
SMILESC/N=C(/NCCc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C22H35N7O/c1-23-22(24-12-11-21-27-26-20-10-4-2-7-15-29(20)21)25-17-18(19-9-8-16-30-19)28-13-5-3-6-14-28/h8-9,16,18H,2-7,10-15,17H2,1H3,(H2,23,24,25)
InChIKeyMPUINNZYPNRPPI-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-[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-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-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
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-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111304921
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111304359
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111214181
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111304358
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111008255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/NCCc1nnc2n1CCCCC2)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 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?
The InChIKey is MPUINNZYPNRPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O/c1-23-22(24-12-11-21-27-26-20-10-4-2-7-15-29(20)21)25-17-18(19-9-8-16-30-19)28-13-5-3-6-14-28/h8-9,16,18H,2-7,10-15,17H2,1H3,(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 413.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111303805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).