1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C24H41N5O — CID 111316282

IUPAC1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H41N5O/c1-5-25-24(27-23-9-11-29(12-10-23)19(2)3)26-16-21-7-6-8-22(15-21)18-28-13-14-30-20(4)17-28/h6-8,15,19-20,23H,5,9-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyVANFRPSDHBZSEO-UHFFFAOYSA-N
MW415.63 g/mol
LogP2.84
Rot. Bonds7

About 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316282) has the molecular formula C24H41N5O and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316282
Molecular FormulaC24H41N5O
Molecular Weight415.63 g/mol
Exact Mass415.33
IUPAC Name1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C24H41N5O/c1-5-25-24(27-23-9-11-29(12-10-23)19(2)3)26-16-21-7-6-8-22(15-21)18-28-13-14-30-20(4)17-28/h6-8,15,19-20,23H,5,9-14,16-18H2,1-4H3,(H2,25,26,27)
InChIKeyVANFRPSDHBZSEO-UHFFFAOYSA-N
XLogP2.84
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-cyclohexyl-3-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110957229
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 109439381
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980136
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402557
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319219
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190271
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110973663
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111248975
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318365
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111534651

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316282) is 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\Cc1cccc(CN2CCOC(C)C2)c1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is VANFRPSDHBZSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O/c1-5-25-24(27-23-9-11-29(12-10-23)19(2)3)26-16-21-7-6-8-22(15-21)18-28-13-14-30-20(4)17-28/h6-8,15,19-20,23H,5,9-14,16-18H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 415.63 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).