1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine

C26H39N5O — CID 110986692

IUPAC1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-5-27-26(28-19-25(30(2)3)22-11-13-24(32-4)14-12-22)29-23-15-17-31(18-16-23)20-21-9-7-6-8-10-21/h6-14,23,25H,5,15-20H2,1-4H3,(H2,27,28,29)
InChIKeyLDFHYGLBDPEXLM-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.52
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine

1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 110986692) has the molecular formula C26H39N5O and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID110986692
Molecular FormulaC26H39N5O
Molecular Weight437.63 g/mol
Exact Mass437.32
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H39N5O/c1-5-27-26(28-19-25(30(2)3)22-11-13-24(32-4)14-12-22)29-23-15-17-31(18-16-23)20-21-9-7-6-8-10-21/h6-14,23,25H,5,15-20H2,1-4H3,(H2,27,28,29)
InChIKeyLDFHYGLBDPEXLM-UHFFFAOYSA-N
XLogP3.52
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.52
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

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-(1-benzylpiperidin-4-yl)-2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111548873
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111548817
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110986697
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018500
1-(1-benzylpiperidin-4-yl)-2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethylguanidine
CID 110987066
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111991761
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111779463
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529143
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318236
ethyl 4-[[N'-[2-(dimethylamino)-2-phenylethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328683

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine (CID 110986692) is 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(c1ccc(OC)cc1)N(C)C)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is LDFHYGLBDPEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O/c1-5-27-26(28-19-25(30(2)3)22-11-13-24(32-4)14-12-22)29-23-15-17-31(18-16-23)20-21-9-7-6-8-10-21/h6-14,23,25H,5,15-20H2,1-4H3,(H2,27,28,29).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine?
1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 437.63 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 110986692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).