2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

C17H30N4O — CID 111896807

IUPAC2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCOCC
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-10-11-22-6-2)20-13-15-8-7-9-16(12-15)14-21(3)4/h7-9,12H,5-6,10-11,13-14H2,1-4H3,(H2,18,19,20)
InChIKeyMLTLWXPTRHNNHH-UHFFFAOYSA-N
MW306.45 g/mol
LogP1.84
Rot. Bonds9

About 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine

2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111896807) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111896807
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(CN(C)C)c1)NCCOCC
InChIInChI=1S/C17H30N4O/c1-5-18-17(19-10-11-22-6-2)20-13-15-8-7-9-16(12-15)14-21(3)4/h7-9,12H,5-6,10-11,13-14H2,1-4H3,(H2,18,19,20)
InChIKeyMLTLWXPTRHNNHH-UHFFFAOYSA-N
XLogP1.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethoxyethyl)-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111895195
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111221751
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111650630
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011
2-[(3-butoxyphenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895789
2-[[3-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222219

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111896807) is 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\Cc1cccc(CN(C)C)c1)NCCOCC.
What is the InChIKey of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is MLTLWXPTRHNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-18-17(19-10-11-22-6-2)20-13-15-8-7-9-16(12-15)14-21(3)4/h7-9,12H,5-6,10-11,13-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine?
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 306.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111896807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).