N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C16H33IN4O — CID 111737756

IUPACN-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(20-11-7-15(13-20)14-21-2)18-8-12-19-9-5-3-4-6-10-19;/h15H,3-14H2,1-2H3,(H,17,18);1H
InChIKeyHMVRVNZMWZJLIQ-UHFFFAOYSA-N
MW424.37 g/mol
LogP2.02
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737756) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737756
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-17-16(20-11-7-15(13-20)14-21-2)18-8-12-19-9-5-3-4-6-10-19;/h15H,3-14H2,1-2H3,(H,17,18);1H
InChIKeyHMVRVNZMWZJLIQ-UHFFFAOYSA-N
XLogP2.02
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737757
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737112
N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154325
N-[2-(diethylamino)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735948
3-(methoxymethyl)-N'-methyl-N-pentylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737726
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748072
3-(methoxymethyl)-N'-methyl-N-(4-methylpentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735582
3-(methoxymethyl)-N'-methyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735096
3-(methoxymethyl)-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143393
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119143587
N-[2-[di(propan-2-yl)amino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737403

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737756) is N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCN1CCCCCC1)N1CCC(COC)C1.I.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HMVRVNZMWZJLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-17-16(20-11-7-15(13-20)14-21-2)18-8-12-19-9-5-3-4-6-10-19;/h15H,3-14H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).