1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine

C14H21F2N3O — CID 96503341

IUPAC1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\CCOC)N[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O/c1-4-17-14(18-7-8-20-3)19-10(2)12-6-5-11(15)9-13(12)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19)/t10-/m0/s1
InChIKeyIEERQMQZBWHJTN-JTQLQIEISA-N
MW285.34 g/mol
LogP2.23
Rot. Bonds6

About 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine

1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine (PubChem CID 96503341) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
PubChem CID96503341
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
SMILESCCN/C(=N\CCOC)N[C@@H](C)c1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3O/c1-4-17-14(18-7-8-20-3)19-10(2)12-6-5-11(15)9-13(12)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19)/t10-/m0/s1
InChIKeyIEERQMQZBWHJTN-JTQLQIEISA-N
XLogP2.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine (CID 96503341) is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine is CCN/C(=N\CCOC)N[C@@H](C)c1ccc(F)cc1F.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine?
The InChIKey is IEERQMQZBWHJTN-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-4-17-14(18-7-8-20-3)19-10(2)12-6-5-11(15)9-13(12)16/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,18,19)/t10-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine?
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine has a molecular weight of 285.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 96503341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).