3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

C15H22ClF2N5O3 — CID 142741231

IUPAC3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCOc1cc(/N=C(N)/N=C(/N)N2CCC(F)(F)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H21F2N5O3.ClH/c1-23-10-6-9(7-11(24-2)12(10)25-3)20-13(18)21-14(19)22-5-4-15(16,17)8-22;/h6-7H,4-5,8H2,1-3H3,(H4,18,19,20,21);1H
InChIKeyRXUNSYTVOMBPGJ-UHFFFAOYSA-N
MW393.82 g/mol
LogP1.74
Rot. Bonds4

About 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride

3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 142741231) has the molecular formula C15H22ClF2N5O3 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID142741231
Molecular FormulaC15H22ClF2N5O3
Molecular Weight393.82 g/mol
Exact Mass393.14
IUPAC Name3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCOc1cc(/N=C(N)/N=C(/N)N2CCC(F)(F)C2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H21F2N5O3.ClH/c1-23-10-6-9(7-11(24-2)12(10)25-3)20-13(18)21-14(19)22-5-4-15(16,17)8-22;/h6-7H,4-5,8H2,1-3H3,(H4,18,19,20,21);1H
InChIKeyRXUNSYTVOMBPGJ-UHFFFAOYSA-N
XLogP1.74
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride (CID 142741231) is 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is COc1cc(/N=C(N)/N=C(/N)N2CCC(F)(F)C2)cc(OC)c1OC.Cl.
What is the InChIKey of 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is RXUNSYTVOMBPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5O3.ClH/c1-23-10-6-9(7-11(24-2)12(10)25-3)20-13(18)21-14(19)22-5-4-15(16,17)8-22;/h6-7H,4-5,8H2,1-3H3,(H4,18,19,20,21);1H.
What are the key properties of 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride?
3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 393.82 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N'-[N'-(3,4,5-trimethoxyphenyl)carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 142741231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).