methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

C22H30IN3O4 — CID 111527124

IUPACmethyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H29N3O4.HI/c1-16-20(21(26)27-3)11-19(29-16)12-24-22(23-2)25-10-9-18(13-25)15-28-14-17-7-5-4-6-8-17;/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,23,24);1H
InChIKeyCPTCRUMRTDXGJS-UHFFFAOYSA-N
MW527.40 g/mol
LogP3.61
Rot. Bonds7

About methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide

methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (PubChem CID 111527124) has the molecular formula C22H30IN3O4 and a molecular weight of 527.40 g/mol. Its IUPAC name is methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
PubChem CID111527124
Molecular FormulaC22H30IN3O4
Molecular Weight527.40 g/mol
Exact Mass527.13
IUPAC Namemethyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
SMILESC/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCC(COCc2ccccc2)C1.I
InChIInChI=1S/C22H29N3O4.HI/c1-16-20(21(26)27-3)11-19(29-16)12-24-22(23-2)25-10-9-18(13-25)15-28-14-17-7-5-4-6-8-17;/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,23,24);1H
InChIKeyCPTCRUMRTDXGJS-UHFFFAOYSA-N
XLogP3.61
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-3-(phenylmethoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111525610
methyl 2-methyl-5-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]furan-3-carboxylate;hydroiodide
CID 119114419
methyl N-[4-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111525727
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525735
N-(2-methoxyethyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526973
N-benzyl-N-ethyl-2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111526896
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The IUPAC name of methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide (CID 111527124) is methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The canonical SMILES for methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is C/N=C(\NCc1cc(C(=O)OC)c(C)o1)N1CCC(COCc2ccccc2)C1.I.
What is the InChIKey of methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
The InChIKey is CPTCRUMRTDXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4.HI/c1-16-20(21(26)27-3)11-19(29-16)12-24-22(23-2)25-10-9-18(13-25)15-28-14-17-7-5-4-6-8-17;/h4-8,11,18H,9-10,12-15H2,1-3H3,(H,23,24);1H.
What are the key properties of methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide?
methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide has a molecular weight of 527.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide is sourced from PubChem (CID 111527124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).