N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide

C19H28N8 — CID 111220055

IUPACN'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N8/c1-20-19(22-15-18-24-23-17-8-3-2-6-10-27(17)18)26-13-11-25(12-14-26)16-7-4-5-9-21-16/h4-5,7,9H,2-3,6,8,10-15H2,1H3,(H,20,22)
InChIKeyPEQXRYZZBSSADJ-UHFFFAOYSA-N
MW368.49 g/mol
LogP1.30
Rot. Bonds3

About N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide

N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide (PubChem CID 111220055) has the molecular formula C19H28N8 and a molecular weight of 368.49 g/mol. Its IUPAC name is N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
PubChem CID111220055
Molecular FormulaC19H28N8
Molecular Weight368.49 g/mol
Exact Mass368.24
IUPAC NameN'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
SMILESC/N=C(/NCc1nnc2n1CCCCC2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H28N8/c1-20-19(22-15-18-24-23-17-8-3-2-6-10-27(17)18)26-13-11-25(12-14-26)16-7-4-5-9-21-16/h4-5,7,9H,2-3,6,8,10-15H2,1H3,(H,20,22)
InChIKeyPEQXRYZZBSSADJ-UHFFFAOYSA-N
XLogP1.30
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 51.30
H-Bond Donors ≤ 51
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

4-(4-methoxyphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide
CID 111242587
4-(3-chlorophenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111186712
N'-methyl-4-pyridin-2-yl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111219776
N'-methyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221687
N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111221013
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264222
N'-methyl-4-pyridin-2-yl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111221689
4-(5-chloro-2-methylphenyl)-N'-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111264354
N'-methyl-4-[(E)-3-phenylprop-2-enyl]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111218822
4-(furan-2-carbonyl)-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111168108
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
N'-methyl-4-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110961370

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide (CID 111220055) is N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide is C/N=C(/NCc1nnc2n1CCCCC2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide?
The InChIKey is PEQXRYZZBSSADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N8/c1-20-19(22-15-18-24-23-17-8-3-2-6-10-27(17)18)26-13-11-25(12-14-26)16-7-4-5-9-21-16/h4-5,7,9H,2-3,6,8,10-15H2,1H3,(H,20,22).
What are the key properties of N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide?
N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide has a molecular weight of 368.49 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-pyridin-2-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111220055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).