3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C18H29FN4O — CID 109386527

IUPAC3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCN(C)c1ccccc1F)N(C)CC1CCOC1
InChIInChI=1S/C18H29FN4O/c1-20-18(23(3)13-15-9-12-24-14-15)21-10-6-11-22(2)17-8-5-4-7-16(17)19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyHUZWXRHQPZZKAI-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.20
Rot. Bonds7

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

3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386527) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386527
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCN(C)c1ccccc1F)N(C)CC1CCOC1
InChIInChI=1S/C18H29FN4O/c1-20-18(23(3)13-15-9-12-24-14-15)21-10-6-11-22(2)17-8-5-4-7-16(17)19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,20,21)
InChIKeyHUZWXRHQPZZKAI-UHFFFAOYSA-N
XLogP2.20
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.20
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-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386527) is 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCCCN(C)c1ccccc1F)N(C)CC1CCOC1.
What is the InChIKey of 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HUZWXRHQPZZKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-20-18(23(3)13-15-9-12-24-14-15)21-10-6-11-22(2)17-8-5-4-7-16(17)19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 336.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).