N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide

C14H19F2N5O2 — CID 134392814

IUPACN'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
SMILESCOc1ccc(/N=C(N)/N=C(\N)N2CCC(F)(F)C2)cc1OC
InChIInChI=1S/C14H19F2N5O2/c1-22-10-4-3-9(7-11(10)23-2)19-12(17)20-13(18)21-6-5-14(15,16)8-21/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,20)
InChIKeyQGRUOTFCMFSNCP-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.31
Rot. Bonds3

About N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide

N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide (PubChem CID 134392814) has the molecular formula C14H19F2N5O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
PubChem CID134392814
Molecular FormulaC14H19F2N5O2
Molecular Weight327.34 g/mol
Exact Mass327.15
IUPAC NameN'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide
SMILESCOc1ccc(/N=C(N)/N=C(\N)N2CCC(F)(F)C2)cc1OC
InChIInChI=1S/C14H19F2N5O2/c1-22-10-4-3-9(7-11(10)23-2)19-12(17)20-13(18)21-6-5-14(15,16)8-21/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,20)
InChIKeyQGRUOTFCMFSNCP-UHFFFAOYSA-N
XLogP1.31
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The IUPAC name of N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide (CID 134392814) is N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide is COc1ccc(/N=C(N)/N=C(\N)N2CCC(F)(F)C2)cc1OC.
What is the InChIKey of N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
The InChIKey is QGRUOTFCMFSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O2/c1-22-10-4-3-9(7-11(10)23-2)19-12(17)20-13(18)21-6-5-14(15,16)8-21/h3-4,7H,5-6,8H2,1-2H3,(H4,17,18,19,20).
What are the key properties of N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide?
N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide has a molecular weight of 327.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(3,4-dimethoxyphenyl)carbamimidoyl]-3,3-difluoropyrrolidine-1-carboximidamide is sourced from PubChem (CID 134392814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).