2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine

C18H30N4O — CID 111082801

IUPAC2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C18H30N4O/c1-14(2)10-20-18(19)21-11-16-5-4-6-17(9-16)13-22-7-8-23-15(3)12-22/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H3,19,20,21)
InChIKeyZWPZURVSGPDTIK-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.97
Rot. Bonds6

About 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111082801) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111082801
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1cccc(CN2CCOC(C)C2)c1
InChIInChI=1S/C18H30N4O/c1-14(2)10-20-18(19)21-11-16-5-4-6-17(9-16)13-22-7-8-23-15(3)12-22/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H3,19,20,21)
InChIKeyZWPZURVSGPDTIK-UHFFFAOYSA-N
XLogP1.97
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111082801) is 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1cccc(CN2CCOC(C)C2)c1.
What is the InChIKey of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is ZWPZURVSGPDTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14(2)10-20-18(19)21-11-16-5-4-6-17(9-16)13-22-7-8-23-15(3)12-22/h4-6,9,14-15H,7-8,10-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 318.47 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111082801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).