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

C22H32N6 — CID 111723899

IUPACN'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H32N6/c1-23-22(27-16-13-19(17-27)18-9-4-2-5-10-18)24-14-8-12-21-26-25-20-11-6-3-7-15-28(20)21/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H,23,24)
InChIKeyICCPQWLLOARNEN-UHFFFAOYSA-N
MW380.54 g/mol
LogP3.00
Rot. Bonds5

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

N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide (PubChem CID 111723899) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
PubChem CID111723899
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC NameN'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(c2ccccc2)C1
InChIInChI=1S/C22H32N6/c1-23-22(27-16-13-19(17-27)18-9-4-2-5-10-18)24-14-8-12-21-26-25-20-11-6-3-7-15-28(20)21/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H,23,24)
InChIKeyICCPQWLLOARNEN-UHFFFAOYSA-N
XLogP3.00
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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
4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110959978
N'-methyl-3-(2-methylpropyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111734649
N-ethyl-3-phenyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111724177
N'-methyl-3-phenyl-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111724300
N'-methyl-3-(phenylsulfanylmethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111748640
4-(2-methoxyphenyl)-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111133285
2-ethyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485701
4-[(4-chlorophenyl)methyl]-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111325635
N'-methyl-3-phenyl-N-(4-pyrrolidin-1-ylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111723512
N'-methyl-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723198
N'-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide
CID 111419899

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide (CID 111723899) is N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide is C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(c2ccccc2)C1.
What is the InChIKey of N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?
The InChIKey is ICCPQWLLOARNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-23-22(27-16-13-19(17-27)18-9-4-2-5-10-18)24-14-8-12-21-26-25-20-11-6-3-7-15-28(20)21/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H,23,24).
What are the key properties of N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide has a molecular weight of 380.54 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-phenyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).