N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C16H31IN4O — CID 119156330

IUPACN-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCC1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-17-15(18-13-16(21)6-4-7-16)20-10-5-14(12-20)11-19-8-2-3-9-19;/h14,21H,2-13H2,1H3,(H,17,18);1H
InChIKeyXWBDSIGBNXFURE-UHFFFAOYSA-N
MW422.36 g/mol
LogP1.51
Rot. Bonds4

About N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119156330) has the molecular formula C16H31IN4O and a molecular weight of 422.36 g/mol. Its IUPAC name is N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119156330
Molecular FormulaC16H31IN4O
Molecular Weight422.36 g/mol
Exact Mass422.15
IUPAC NameN-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCC1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C16H30N4O.HI/c1-17-15(18-13-16(21)6-4-7-16)20-10-5-14(12-20)11-19-8-2-3-9-19;/h14,21H,2-13H2,1H3,(H,17,18);1H
InChIKeyXWBDSIGBNXFURE-UHFFFAOYSA-N
XLogP1.51
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 51.51
H-Bond Donors ≤ 52
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'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119157692
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119156188
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162575
N-(2-cyclohexyl-2-hydroxyethyl)-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119155306
N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154325
4-(cyclopentylmethoxy)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119156715
N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978469
N-[2-(diethylsulfamoyl)ethyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996288
N-ethyl-N'-[(1-methylcyclopropyl)methyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162570
N-(2,2-dicyclopropylethyl)-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 75425469
4-(2-bicyclo[2.2.1]heptanyl)-N-[(1-hydroxycyclobutyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119156502

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119156330) is N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(O)CCC1)N1CCC(CN2CCCC2)C1.I.
What is the InChIKey of N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is XWBDSIGBNXFURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O.HI/c1-17-15(18-13-16(21)6-4-7-16)20-10-5-14(12-20)11-19-8-2-3-9-19;/h14,21H,2-13H2,1H3,(H,17,18);1H.
What are the key properties of N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 422.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119156330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).