N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C22H35IN4O2 — CID 111726608

IUPACN'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H34N4O2.HI/c1-23-22(26-10-9-20(17-26)25-11-14-27-15-12-25)24-16-19-8-5-13-28-21(19)18-6-3-2-4-7-18;/h2-4,6-7,19-21H,5,8-17H2,1H3,(H,23,24);1H
InChIKeyULKVGUJQIHTYSV-UHFFFAOYSA-N
MW514.45 g/mol
LogP2.75
Rot. Bonds4

About N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111726608) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111726608
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC NameN'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1CCCOC1c1ccccc1)N1CCC(N2CCOCC2)C1.I
InChIInChI=1S/C22H34N4O2.HI/c1-23-22(26-10-9-20(17-26)25-11-14-27-15-12-25)24-16-19-8-5-13-28-21(19)18-6-3-2-4-7-18;/h2-4,6-7,19-21H,5,8-17H2,1H3,(H,23,24);1H
InChIKeyULKVGUJQIHTYSV-UHFFFAOYSA-N
XLogP2.75
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 52.75
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

methyl 1-[N'-methyl-N-[(2-phenyloxan-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253811
N-(cyclooctylmethyl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728150
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111930632
N-[(1-benzylpiperidin-2-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111727003
N'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
N'-methyl-3-morpholin-4-yl-N-(pyridin-2-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726700
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410
4-[[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111726300
N'-methyl-3-morpholin-4-yl-N-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726296
N-[[2-(diethylaminomethyl)phenyl]methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726636
N-[(1-benzylpyrazol-4-yl)methyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727056
N'-methyl-3-morpholin-4-yl-N-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119142608

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111726608) is N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1CCCOC1c1ccccc1)N1CCC(N2CCOCC2)C1.I.
What is the InChIKey of N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ULKVGUJQIHTYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-23-22(26-10-9-20(17-26)25-11-14-27-15-12-25)24-16-19-8-5-13-28-21(19)18-6-3-2-4-7-18;/h2-4,6-7,19-21H,5,8-17H2,1H3,(H,23,24);1H.
What are the key properties of N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-morpholin-4-yl-N-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111726608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).