1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine

C18H23N3O — CID 111069350

IUPAC1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H23N3O/c1-3-21(4-2)18(19)20-14-15-9-8-12-17(13-15)22-16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H2,19,20)
InChIKeyLCZNESAYFDKTSN-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.64
Rot. Bonds6

About 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine

1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine (PubChem CID 111069350) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
PubChem CID111069350
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine
SMILESCCN(CC)/C(N)=N/Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H23N3O/c1-3-21(4-2)18(19)20-14-15-9-8-12-17(13-15)22-16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H2,19,20)
InChIKeyLCZNESAYFDKTSN-UHFFFAOYSA-N
XLogP3.64
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111026358
2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 110915540
1,1-diethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054014
2-[(3-bromophenyl)methyl]-1,1-diethylguanidine
CID 111044516
1,1-diethyl-2-[[4-(2-methoxyphenoxy)phenyl]methyl]guanidine
CID 111808570
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
N-[3-[[[amino(diethylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044877
1,1-diethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111053695
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-(3-phenoxyphenyl)ethanethioamide
CID 54208261
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111698606

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine (CID 111069350) is 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine is CCN(CC)/C(N)=N/Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine?
The InChIKey is LCZNESAYFDKTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-21(4-2)18(19)20-14-15-9-8-12-17(13-15)22-16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H2,19,20).
What are the key properties of 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine?
1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine has a molecular weight of 297.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[(3-phenoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111069350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).