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

C21H38N6 — CID 111734711

IUPACN-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
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H38N6/c1-4-22-21(26-14-11-18(16-26)15-17(2)3)23-12-8-10-20-25-24-19-9-6-5-7-13-27(19)20/h17-18H,4-16H2,1-3H3,(H,22,23)
InChIKeyRHVMKYIZEFWASU-UHFFFAOYSA-N
MW374.58 g/mol
LogP3.27
Rot. Bonds7

About 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

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 (PubChem CID 111734711) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID111734711
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC NameN-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
SMILESCCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1
InChIInChI=1S/C21H38N6/c1-4-22-21(26-14-11-18(16-26)15-17(2)3)23-12-8-10-20-25-24-19-9-6-5-7-13-27(19)20/h17-18H,4-16H2,1-3H3,(H,22,23)
InChIKeyRHVMKYIZEFWASU-UHFFFAOYSA-N
XLogP3.27
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.27
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

(3R)-N-ethyl-3-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550555
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'-(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-ethyl-4-hydroxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111321601
N-ethyl-3-(phenylmethoxymethyl)-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111527433
N-ethyl-3-morpholin-4-yl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111728053
N-ethyl-3-(2-methylpropyl)-N'-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734444
N-ethyl-3-(2-methylpropyl)-N'-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]pyrrolidine-1-carboximidamide
CID 111734181
N-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
N-ethyl-4-phenoxy-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 109426087
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111579869

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCC(CC(C)C)C1.
What is the InChIKey of 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?
The InChIKey is RHVMKYIZEFWASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-4-22-21(26-14-11-18(16-26)15-17(2)3)23-12-8-10-20-25-24-19-9-6-5-7-13-27(19)20/h17-18H,4-16H2,1-3H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 374.58 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111734711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).