1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine

C16H25N3O2 — CID 111965623

IUPAC1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1(CO)CC1
InChIInChI=1S/C16H25N3O2/c1-3-17-15(19-11-16(12-20)7-8-16)18-10-13-5-4-6-14(9-13)21-2/h4-6,9,20H,3,7-8,10-12H2,1-2H3,(H2,17,18,19)
InChIKeySSHZQRGVWGCHLY-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.52
Rot. Bonds7

About 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine

1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111965623) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111965623
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1(CO)CC1
InChIInChI=1S/C16H25N3O2/c1-3-17-15(19-11-16(12-20)7-8-16)18-10-13-5-4-6-14(9-13)21-2/h4-6,9,20H,3,7-8,10-12H2,1-2H3,(H2,17,18,19)
InChIKeySSHZQRGVWGCHLY-UHFFFAOYSA-N
XLogP1.52
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.52
H-Bond Donors ≤ 53
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-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251022
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111248966
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(3-methoxypropoxy)phenyl]methyl]guanidine;hydroiodide
CID 109477877
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109477510
2-[[3-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109478154

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine (CID 111965623) is 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCC1(CO)CC1.
What is the InChIKey of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is SSHZQRGVWGCHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-17-15(19-11-16(12-20)7-8-16)18-10-13-5-4-6-14(9-13)21-2/h4-6,9,20H,3,7-8,10-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine?
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 291.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111965623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).