2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C24H37N5O3 — CID 111584484

IUPAC2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)NCc1cc(C(C)C)no1
InChIInChI=1S/C24H37N5O3/c1-18(2)23-15-22(32-28-23)17-27-24(25-3)26-16-19-6-5-7-21(14-19)31-13-10-29(4)20-8-11-30-12-9-20/h5-7,14-15,18,20H,8-13,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyIFLMNEQDRBEPEY-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.15
Rot. Bonds10

About 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111584484) has the molecular formula C24H37N5O3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111584484
Molecular FormulaC24H37N5O3
Molecular Weight443.59 g/mol
Exact Mass443.29
IUPAC Name2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)NCc1cc(C(C)C)no1
InChIInChI=1S/C24H37N5O3/c1-18(2)23-15-22(32-28-23)17-27-24(25-3)26-16-19-6-5-7-21(14-19)31-13-10-29(4)20-8-11-30-12-9-20/h5-7,14-15,18,20H,8-13,16-17H2,1-4H3,(H2,25,26,27)
InChIKeyIFLMNEQDRBEPEY-UHFFFAOYSA-N
XLogP3.15
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylmethyl)-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111868180
2-methyl-1-(5-methylhexyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111579653
2-methyl-1-(6-methylheptan-2-yl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111173501
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006254
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-(3,3,3-trifluoropropyl)guanidine
CID 109474015
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360008
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675561
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111609539
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine
CID 111392031
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111584484) is 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(/NCc1cccc(OCCN(C)C2CCOCC2)c1)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is IFLMNEQDRBEPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O3/c1-18(2)23-15-22(32-28-23)17-27-24(25-3)26-16-19-6-5-7-21(14-19)31-13-10-29(4)20-8-11-30-12-9-20/h5-7,14-15,18,20H,8-13,16-17H2,1-4H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 443.59 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111584484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).