1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C20H33N7O2 — CID 111707429

IUPAC1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ncnn2C)cc1OC
InChIInChI=1S/C20H33N7O2/c1-6-27(7-2)10-11-29-17-9-8-16(12-18(17)28-5)13-22-20(21-3)23-14-19-24-15-25-26(19)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyKAMRBOJNPAGUDS-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.41
Rot. Bonds11

About 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111707429) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111707429
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC Name1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ncnn2C)cc1OC
InChIInChI=1S/C20H33N7O2/c1-6-27(7-2)10-11-29-17-9-8-16(12-18(17)28-5)13-22-20(21-3)23-14-19-24-15-25-26(19)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyKAMRBOJNPAGUDS-UHFFFAOYSA-N
XLogP1.41
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706789
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705607
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705144
1-(cyclopropylmethyl)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111867427
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875984
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110997867
methyl 2-methoxy-5-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzoate
CID 111705553
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897391
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136697
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111261614

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111707429) is 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN(CC)CCOc1ccc(CN/C(=N/C)NCc2ncnn2C)cc1OC.
What is the InChIKey of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is KAMRBOJNPAGUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7O2/c1-6-27(7-2)10-11-29-17-9-8-16(12-18(17)28-5)13-22-20(21-3)23-14-19-24-15-25-26(19)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 403.53 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111707429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).