2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C21H31N5O — CID 109403812

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-8-7-9-20(25-18)26(3)4)23-13-12-17-11-10-16(2)19(14-17)27-5/h7-11,14H,6,12-13,15H2,1-5H3,(H2,22,23,24)
InChIKeyZZSFEKUACNANGM-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.76
Rot. Bonds8

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 109403812) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID109403812
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C21H31N5O/c1-6-22-21(24-15-18-8-7-9-20(25-18)26(3)4)23-13-12-17-11-10-16(2)19(14-17)27-5/h7-11,14H,6,12-13,15H2,1-5H3,(H2,22,23,24)
InChIKeyZZSFEKUACNANGM-UHFFFAOYSA-N
XLogP2.76
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethylguanidine;hydroiodide
CID 109403719
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588989
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 109406993
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 109402595
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402645
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111588695
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402737
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109404037
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 109401433
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 109404453

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 109403812) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is CCN/C(=N\Cc1cccc(N(C)C)n1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is ZZSFEKUACNANGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-22-21(24-15-18-8-7-9-20(25-18)26(3)4)23-13-12-17-11-10-16(2)19(14-17)27-5/h7-11,14H,6,12-13,15H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 109403812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).