3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

C19H32N4O — CID 109386077

IUPAC3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN(C)Cc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1
InChIInChI=1S/C19H32N4O/c1-5-22(3)13-17-8-6-7-16(11-17)12-21-19(20-2)23(4)14-18-9-10-24-15-18/h6-8,11,18H,5,9-10,12-15H2,1-4H3,(H,20,21)
InChIKeyGYMSBHPUDOKEMK-UHFFFAOYSA-N
MW332.49 g/mol
LogP2.18
Rot. Bonds7

About 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine

3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386077) has the molecular formula C19H32N4O and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386077
Molecular FormulaC19H32N4O
Molecular Weight332.49 g/mol
Exact Mass332.26
IUPAC Name3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN(C)Cc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1
InChIInChI=1S/C19H32N4O/c1-5-22(3)13-17-8-6-7-16(11-17)12-21-19(20-2)23(4)14-18-9-10-24-15-18/h6-8,11,18H,5,9-10,12-15H2,1-4H3,(H,20,21)
InChIKeyGYMSBHPUDOKEMK-UHFFFAOYSA-N
XLogP2.18
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.18
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386077) is 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is CCN(C)Cc1cccc(CN/C(=N/C)N(C)CC2CCOC2)c1.
What is the InChIKey of 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GYMSBHPUDOKEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O/c1-5-22(3)13-17-8-6-7-16(11-17)12-21-19(20-2)23(4)14-18-9-10-24-15-18/h6-8,11,18H,5,9-10,12-15H2,1-4H3,(H,20,21).
What are the key properties of 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine?
3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 332.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).