1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine

C13H21FN4O — CID 116512385

IUPAC1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(F)cc1)NN
InChIInChI=1S/C13H21FN4O/c1-2-19-9-3-8-16-13(18-15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,17,18)
InChIKeyPGZOWEQBIUBHJX-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.16
Rot. Bonds7

About 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine

1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine (PubChem CID 116512385) has the molecular formula C13H21FN4O and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
PubChem CID116512385
Molecular FormulaC13H21FN4O
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Name1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(F)cc1)NN
InChIInChI=1S/C13H21FN4O/c1-2-19-9-3-8-16-13(18-15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,17,18)
InChIKeyPGZOWEQBIUBHJX-UHFFFAOYSA-N
XLogP1.16
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-amino-3-(3-ethoxypropyl)-2-(1H-imidazol-5-ylmethyl)guanidine
CID 104887166
1-(3-ethoxypropyl)-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110926756
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111781810
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111781809

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine (CID 116512385) is 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(F)cc1)NN.
What is the InChIKey of 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
The InChIKey is PGZOWEQBIUBHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O/c1-2-19-9-3-8-16-13(18-15)17-10-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine?
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine has a molecular weight of 268.34 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 116512385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).