1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine

C18H32N4O — CID 111881495

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCN(CC)C(C)C
InChIInChI=1S/C18H32N4O/c1-6-22(15(3)4)13-12-20-18(19-5)21-14-16-10-8-9-11-17(16)23-7-2/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyAFTSRTWOZGPYCF-UHFFFAOYSA-N
MW320.48 g/mol
LogP2.48
Rot. Bonds9

About 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine

1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine (PubChem CID 111881495) has the molecular formula C18H32N4O and a molecular weight of 320.48 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
PubChem CID111881495
Molecular FormulaC18H32N4O
Molecular Weight320.48 g/mol
Exact Mass320.26
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N/C)NCCN(CC)C(C)C
InChIInChI=1S/C18H32N4O/c1-6-22(15(3)4)13-12-20-18(19-5)21-14-16-10-8-9-11-17(16)23-7-2/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21)
InChIKeyAFTSRTWOZGPYCF-UHFFFAOYSA-N
XLogP2.48
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(diethylamino)propyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880618
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 111881739
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002889
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970160
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111577169
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-[(2-ethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111651229
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine (CID 111881495) is 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N/C)NCCN(CC)C(C)C.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
The InChIKey is AFTSRTWOZGPYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O/c1-6-22(15(3)4)13-12-20-18(19-5)21-14-16-10-8-9-11-17(16)23-7-2/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine?
1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine has a molecular weight of 320.48 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111881495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).