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

C20H36N6 — CID 111734649

IUPACN'-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
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H36N6/c1-16(2)14-17-10-13-25(15-17)20(21-3)22-11-7-9-19-24-23-18-8-5-4-6-12-26(18)19/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyNUUWQQYMSSRGKC-UHFFFAOYSA-N
MW360.55 g/mol
LogP2.88
Rot. Bonds6

About 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

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 (PubChem CID 111734649) has the molecular formula C20H36N6 and a molecular weight of 360.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID111734649
Molecular FormulaC20H36N6
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC NameN'-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
SMILESC/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1
InChIInChI=1S/C20H36N6/c1-16(2)14-17-10-13-25(15-17)20(21-3)22-11-7-9-19-24-23-18-8-5-4-6-12-26(18)19/h16-17H,4-15H2,1-3H3,(H,21,22)
InChIKeyNUUWQQYMSSRGKC-UHFFFAOYSA-N
XLogP2.88
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 52.88
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-ethyl-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 111734711
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
2-methyl-1-(3-methylbutyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110978148
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
N'-methyl-3-(2-methylpropyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734760
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
N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734174
N',3-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide
CID 111145320
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
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
1-(cyclopropylmethyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111868207
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111692179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1.
What is the InChIKey of 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?
The InChIKey is NUUWQQYMSSRGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6/c1-16(2)14-17-10-13-25(15-17)20(21-3)22-11-7-9-19-24-23-18-8-5-4-6-12-26(18)19/h16-17H,4-15H2,1-3H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 360.55 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111734649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).