1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine

C20H31N5O — CID 111984823

IUPAC1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C20H31N5O/c1-16(2)15-26-19-8-6-17(7-9-19)10-11-22-20(21-3)24(4)13-18-12-23-25(5)14-18/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,21,22)
InChIKeyRYENERCRFUCKKB-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.70
Rot. Bonds8

About 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine

1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 111984823) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID111984823
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(OCC(C)C)cc1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C20H31N5O/c1-16(2)15-26-19-8-6-17(7-9-19)10-11-22-20(21-3)24(4)13-18-12-23-25(5)14-18/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,21,22)
InChIKeyRYENERCRFUCKKB-UHFFFAOYSA-N
XLogP2.70
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111289904
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111272644
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111288548
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
3-[2-(2-butoxyethoxy)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111499666
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111283320
1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111496204
3-[2-(3-fluorophenoxy)propyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111503486
1-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109391048
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
3-[2-(2,6-dioxopiperidin-1-yl)ethyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111501325

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 111984823) is 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCc1ccc(OCC(C)C)cc1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is RYENERCRFUCKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-16(2)15-26-19-8-6-17(7-9-19)10-11-22-20(21-3)24(4)13-18-12-23-25(5)14-18/h6-9,12,14,16H,10-11,13,15H2,1-5H3,(H,21,22).
What are the key properties of 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine?
1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 357.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]-1-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111984823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).