1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine

C18H22FN3O — CID 111417421

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-20-18(22-14-15-7-5-8-16(19)13-15)21-11-6-12-23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,20,21,22)
InChIKeySFDMAZIMJNCDRA-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds7

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine (PubChem CID 111417421) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
PubChem CID111417421
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
SMILESC/N=C(\NCCCOc1ccccc1)NCc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-20-18(22-14-15-7-5-8-16(19)13-15)21-11-6-12-23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,20,21,22)
InChIKeySFDMAZIMJNCDRA-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
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

1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111409989
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976727
1-[(3-fluorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111409988
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111877455
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140
1-(3-methoxypropyl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 110973103
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250544
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine (CID 111417421) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine is C/N=C(\NCCCOc1ccccc1)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
The InChIKey is SFDMAZIMJNCDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-20-18(22-14-15-7-5-8-16(19)13-15)21-11-6-12-23-17-9-3-2-4-10-17/h2-5,7-10,13H,6,11-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine has a molecular weight of 315.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine is sourced from PubChem (CID 111417421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).