1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

C23H39N5O2 — CID 111187115

IUPAC1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NCCN1CCOCC1
InChIInChI=1S/C23H39N5O2/c1-3-24-23(25-10-13-27-14-16-30-17-15-27)26-18-20-8-11-28(12-9-20)19-21-4-6-22(29-2)7-5-21/h4-7,20H,3,8-19H2,1-2H3,(H2,24,25,26)
InChIKeyPEQBNYXIKXMCFX-UHFFFAOYSA-N
MW417.60 g/mol
LogP1.79
Rot. Bonds9

About 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111187115) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111187115
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NCCN1CCOCC1
InChIInChI=1S/C23H39N5O2/c1-3-24-23(25-10-13-27-14-16-30-17-15-27)26-18-20-8-11-28(12-9-20)19-21-4-6-22(29-2)7-5-21/h4-7,20H,3,8-19H2,1-2H3,(H2,24,25,26)
InChIKeyPEQBNYXIKXMCFX-UHFFFAOYSA-N
XLogP1.79
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971778
1-tert-butyl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110964870
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111188083
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906038
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139622
1-butan-2-yl-3-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 110943691
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547706
1-ethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972715
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529006
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187587

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111187115) is 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is CCN/C(=N\CC1CCN(Cc2ccc(OC)cc2)CC1)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is PEQBNYXIKXMCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-3-24-23(25-10-13-27-14-16-30-17-15-27)26-18-20-8-11-28(12-9-20)19-21-4-6-22(29-2)7-5-21/h4-7,20H,3,8-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 417.60 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).