3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C19H31FN4O — CID 109385545

IUPAC3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)N(C)CC1CCOC1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(24(3)14-16-9-12-25-15-16)22-10-6-11-23(2)18-8-5-7-17(20)13-18/h5,7-8,13,16H,4,6,9-12,14-15H2,1-3H3,(H,21,22)
InChIKeyGKRBCJOZHZJZFG-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.59
Rot. Bonds8

About 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385545) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385545
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCCN(C)c1cccc(F)c1)N(C)CC1CCOC1
InChIInChI=1S/C19H31FN4O/c1-4-21-19(24(3)14-16-9-12-25-15-16)22-10-6-11-23(2)18-8-5-7-17(20)13-18/h5,7-8,13,16H,4,6,9-12,14-15H2,1-3H3,(H,21,22)
InChIKeyGKRBCJOZHZJZFG-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 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385545) is 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCCN(C)c1cccc(F)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GKRBCJOZHZJZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-4-21-19(24(3)14-16-9-12-25-15-16)22-10-6-11-23(2)18-8-5-7-17(20)13-18/h5,7-8,13,16H,4,6,9-12,14-15H2,1-3H3,(H,21,22).
What are the key properties of 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine 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 3-ethyl-2-[3-(3-fluoro-N-methylanilino)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).