1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

C23H38N4O3 — CID 109382384

IUPAC1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O3/c1-24-23(27(3)17-20-7-11-29-18-20)25-16-19-5-4-6-22(15-19)30-14-10-26(2)21-8-12-28-13-9-21/h4-6,15,20-21H,7-14,16-18H2,1-3H3,(H,24,25)
InChIKeyFHCAINJLJPXQSK-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.22
Rot. Bonds9

About 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109382384) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109382384
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O3/c1-24-23(27(3)17-20-7-11-29-18-20)25-16-19-5-4-6-22(15-19)30-14-10-26(2)21-8-12-28-13-9-21/h4-6,15,20-21H,7-14,16-18H2,1-3H3,(H,24,25)
InChIKeyFHCAINJLJPXQSK-UHFFFAOYSA-N
XLogP2.22
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386654
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111306885
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
1-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 109381702
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982432
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
2-amino-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]acetamide
CID 119875630
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474015

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109382384) is 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is C/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is FHCAINJLJPXQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-24-23(27(3)17-20-7-11-29-18-20)25-16-19-5-4-6-22(15-19)30-14-10-26(2)21-8-12-28-13-9-21/h4-6,15,20-21H,7-14,16-18H2,1-3H3,(H,24,25).
What are the key properties of 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 418.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109382384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).