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

C20H37IN6 — CID 111743876

IUPACN-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
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C20H36N6.HI/c1-4-16(5-2)17-11-13-25(15-17)20(21-6-3)22-14-19-24-23-18-10-8-7-9-12-26(18)19;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyRVUSDDYRGRGFFC-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.85
Rot. Bonds6

About 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

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 (PubChem CID 111743876) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID111743876
Molecular FormulaC20H37IN6
Molecular Weight488.46 g/mol
Exact Mass488.21
IUPAC NameN-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
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N1CCC(C(CC)CC)C1.I
InChIInChI=1S/C20H36N6.HI/c1-4-16(5-2)17-11-13-25(15-17)20(21-6-3)22-14-19-24-23-18-10-8-7-9-12-26(18)19;/h16-17H,4-15H2,1-3H3,(H,21,22);1H
InChIKeyRVUSDDYRGRGFFC-UHFFFAOYSA-N
XLogP3.85
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-ethyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743709
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
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
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
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-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
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-ethyl-3-(2-methoxyethoxymethyl)-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111745684
(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,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486312
N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111743654
tert-butyl N-[1-[N-ethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\Cc1nnc2n1CCCCC2)N1CCC(C(CC)CC)C1.I.
What is the InChIKey of 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?
The InChIKey is RVUSDDYRGRGFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-4-16(5-2)17-11-13-25(15-17)20(21-6-3)22-14-19-24-23-18-10-8-7-9-12-26(18)19;/h16-17H,4-15H2,1-3H3,(H,21,22);1H.
What are the key properties of 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?
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 has a molecular weight of 488.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 111743876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).