N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C16H31IN4O2S — CID 119162575

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-17-15(18-12-16(21)3-9-23-13-16)20-4-2-14(11-20)10-19-5-7-22-8-6-19;/h14,21H,2-13H2,1H3,(H,17,18);1H
InChIKeyYWWUZDMULQXQNY-UHFFFAOYSA-N
MW470.42 g/mol
LogP0.70
Rot. Bonds4

About N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119162575) has the molecular formula C16H31IN4O2S and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119162575
Molecular FormulaC16H31IN4O2S
Molecular Weight470.42 g/mol
Exact Mass470.12
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1(O)CCSC1)N1CCC(CN2CCOCC2)C1.I
InChIInChI=1S/C16H30N4O2S.HI/c1-17-15(18-12-16(21)3-9-23-13-16)20-4-2-14(11-20)10-19-5-7-22-8-6-19;/h14,21H,2-13H2,1H3,(H,17,18);1H
InChIKeyYWWUZDMULQXQNY-UHFFFAOYSA-N
XLogP0.70
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119156330
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162607
N-(2,2-dicyclopropylethyl)-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 75425469
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119162005
N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978503
N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
CID 111978498
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119161417
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine
CID 119162462
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109395655
N'-methyl-3-(piperidin-1-ylmethyl)-N-(2-thiomorpholin-4-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154325
N-[(2-hydroxy-1-methylcyclohexyl)methyl]-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119157692
N'-methyl-N-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996894

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119162575) is N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1(O)CCSC1)N1CCC(CN2CCOCC2)C1.I.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YWWUZDMULQXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2S.HI/c1-17-15(18-12-16(21)3-9-23-13-16)20-4-2-14(11-20)10-19-5-7-22-8-6-19;/h14,21H,2-13H2,1H3,(H,17,18);1H.
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 470.42 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119162575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).