1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C20H31FN4O — CID 111348404

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H31FN4O/c1-3-22-20(24-15-17-10-9-16(2)18(21)14-17)23-11-7-13-25-12-6-4-5-8-19(25)26/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyQQIVQAPPNREFCS-UHFFFAOYSA-N
MW362.49 g/mol
LogP2.98
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348404) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348404
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCCN1CCCCCC1=O
InChIInChI=1S/C20H31FN4O/c1-3-22-20(24-15-17-10-9-16(2)18(21)14-17)23-11-7-13-25-12-6-4-5-8-19(25)26/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyQQIVQAPPNREFCS-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 52.98
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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Related Compounds

2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111348048
2-[(4-ethoxy-3-methylphenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111838636
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348037
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147883
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111785488
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111827870
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111347968
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111498770
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348404) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCCN1CCCCCC1=O.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is QQIVQAPPNREFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-3-22-20(24-15-17-10-9-16(2)18(21)14-17)23-11-7-13-25-12-6-4-5-8-19(25)26/h9-10,14H,3-8,11-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 362.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).