3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide

C13H19N3O2 — CID 103534611

IUPAC3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide
SMILESCOC1CN(/C(N)=N/c2ccccc2)CC1OC
InChIInChI=1S/C13H19N3O2/c1-17-11-8-16(9-12(11)18-2)13(14)15-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,14,15)
InChIKeyIRJSXISPFBYSKI-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.98
Rot. Bonds3

About 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide

3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide (PubChem CID 103534611) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide
PubChem CID103534611
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide
SMILESCOC1CN(/C(N)=N/c2ccccc2)CC1OC
InChIInChI=1S/C13H19N3O2/c1-17-11-8-16(9-12(11)18-2)13(14)15-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,14,15)
InChIKeyIRJSXISPFBYSKI-UHFFFAOYSA-N
XLogP0.98
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.98
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'}

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Related Compounds

3,4-dimethoxy-N'-propan-2-ylpyrrolidine-1-carboximidamide
CID 103534613
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
3-(diethylamino)-N'-phenylpyrrolidine-1-carboximidamide
CID 55225122
N',4-diphenylpiperidine-1-carboximidamide
CID 70452820
N-amino-4-methoxy-N'-phenylpiperidine-1-carboximidamide
CID 116513179
2-amino-1-(3,4-dimethoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103533196
(3S,4S)-4-methoxy-1-(1-phenylethenyl)pyrrolidin-3-ol
CID 163796317
4-(cyclopropylmethyl)-N'-phenylpiperazine-1-carboximidamide
CID 62362512
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
bis(2-phenylguanidine);dihydrochloride
CID 160984545
3-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-phenylpropan-1-amine
CID 103539187
N'-phenyl-4-(pyrrolidin-1-ylmethyl)piperidine-1-carboximidamide
CID 63009752

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide?
The IUPAC name of 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide (CID 103534611) is 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide.
What is the SMILES notation for 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide?
The canonical SMILES for 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide is COC1CN(/C(N)=N/c2ccccc2)CC1OC.
What is the InChIKey of 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide?
The InChIKey is IRJSXISPFBYSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-17-11-8-16(9-12(11)18-2)13(14)15-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,14,15).
What are the key properties of 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide?
3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide has a molecular weight of 249.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N'-phenylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 103534611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).