1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

C23H31N3O2 — CID 111577291

IUPAC1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-14-19-7-6-8-20(13-19)16-27-2)26-15-21-9-4-5-10-22(21)28-17-18-11-12-18/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyVUIBLCBUEJXYFD-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.88
Rot. Bonds10

About 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111577291) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111577291
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCc1ccccc1OCC1CC1
InChIInChI=1S/C23H31N3O2/c1-3-24-23(25-14-19-7-6-8-20(13-19)16-27-2)26-15-21-9-4-5-10-22(21)28-17-18-11-12-18/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H2,24,25,26)
InChIKeyVUIBLCBUEJXYFD-UHFFFAOYSA-N
XLogP3.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.88
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-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111577280
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111577293
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111577527
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111577526
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111576636
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556795
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111865886
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111576683
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111986047

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine (CID 111577291) is 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(COC)c1)NCc1ccccc1OCC1CC1.
What is the InChIKey of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is VUIBLCBUEJXYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-24-23(25-14-19-7-6-8-20(13-19)16-27-2)26-15-21-9-4-5-10-22(21)28-17-18-11-12-18/h4-10,13,18H,3,11-12,14-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine?
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 381.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111577291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).