1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C20H31N3O2 — CID 111137367

IUPAC1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCC1CCCO1
InChIInChI=1S/C20H31N3O2/c1-21-20(23-15-19-8-5-13-24-19)22-14-16-9-11-18(12-10-16)25-17-6-3-2-4-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H2,21,22,23)
InChIKeyTUHAUHKDZRSKMX-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.24
Rot. Bonds6

About 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111137367) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111137367
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCC1CCCO1
InChIInChI=1S/C20H31N3O2/c1-21-20(23-15-19-8-5-13-24-19)22-14-16-9-11-18(12-10-16)25-17-6-3-2-4-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H2,21,22,23)
InChIKeyTUHAUHKDZRSKMX-UHFFFAOYSA-N
XLogP3.24
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-methoxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 71876154
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596
N-ethyl-4-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111139475
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111137531
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111137530
1-[(4-cyclohexyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975325
N-tert-butyl-2-[[N-[(4-cyclohexyloxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385198
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136601
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111760931

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111137367) is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCC1CCCO1.
What is the InChIKey of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is TUHAUHKDZRSKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-21-20(23-15-19-8-5-13-24-19)22-14-16-9-11-18(12-10-16)25-17-6-3-2-4-7-17/h9-12,17,19H,2-8,13-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 345.49 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111137367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).