1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H32N4O2 — CID 111584498

IUPAC1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H32N4O2/c1-16(2)21-13-20(28-26-21)15-25-22(23-3)24-14-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h9-13,16,18H,4-8,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyPYWCTHCGIPLDQW-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.37
Rot. Bonds7

About 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584498) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584498
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C22H32N4O2/c1-16(2)21-13-20(28-26-21)15-25-22(23-3)24-14-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h9-13,16,18H,4-8,14-15H2,1-3H3,(H2,23,24,25)
InChIKeyPYWCTHCGIPLDQW-UHFFFAOYSA-N
XLogP4.37
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.37
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-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587591
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587186
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586788
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705045
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587159
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137367
N-methyl-4-[[[N'-methyl-N-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111585301
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586490
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584664
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
1-[(4-cyclohexyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975325

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584498) is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is PYWCTHCGIPLDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-16(2)21-13-20(28-26-21)15-25-22(23-3)24-14-17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h9-13,16,18H,4-8,14-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).