2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine

C18H27N5O — CID 75468257

IUPAC2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H27N5O/c1-18(2,3)24-16-9-7-6-8-15(16)12-21-17(19-4)20-10-14-11-22-23(5)13-14/h6-9,11,13H,10,12H2,1-5H3,(H2,19,20,21)
InChIKeyQOTPEAGPNBXZPH-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.46
Rot. Bonds5

About 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine (PubChem CID 75468257) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
PubChem CID75468257
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1cnn(C)c1)NCc1ccccc1OC(C)(C)C
InChIInChI=1S/C18H27N5O/c1-18(2,3)24-16-9-7-6-8-15(16)12-21-17(19-4)20-10-14-11-22-23(5)13-14/h6-9,11,13H,10,12H2,1-5H3,(H2,19,20,21)
InChIKeyQOTPEAGPNBXZPH-UHFFFAOYSA-N
XLogP2.46
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.46
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

1-[(2-chlorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111174508
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111266523
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111690573
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111218187
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111690932
1-(cyclopropylmethyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551664
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111577379
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111564640
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690846
methyl N-[4-[[[N'-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111690691
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111690640

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine (CID 75468257) is 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1cnn(C)c1)NCc1ccccc1OC(C)(C)C.
What is the InChIKey of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
The InChIKey is QOTPEAGPNBXZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-18(2,3)24-16-9-7-6-8-15(16)12-21-17(19-4)20-10-14-11-22-23(5)13-14/h6-9,11,13H,10,12H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine has a molecular weight of 329.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 75468257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).