N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C19H31FN4O — CID 111735143

IUPACN-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)N1CCC(COC)C1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(24-13-10-16(14-24)15-25-3)22-11-7-12-23(2)18-9-6-5-8-17(18)20/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,21,22)
InChIKeyBBFSCSDLMRKNCI-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.59
Rot. Bonds8

About N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111735143) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111735143
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC NameN-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCN(C)c1ccccc1F)N1CCC(COC)C1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(24-13-10-16(14-24)15-25-3)22-11-7-12-23(2)18-9-6-5-8-17(18)20/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,21,22)
InChIKeyBBFSCSDLMRKNCI-UHFFFAOYSA-N
XLogP2.59
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111735143) is N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCN(C)c1ccccc1F)N1CCC(COC)C1.
What is the InChIKey of N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is BBFSCSDLMRKNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-4-21-19(24-13-10-16(14-24)15-25-3)22-11-7-12-23(2)18-9-6-5-8-17(18)20/h5-6,8-9,16H,4,7,10-15H2,1-3H3,(H,21,22).
What are the key properties of N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 350.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).