1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

C25H37N5O2 — CID 111298489

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2ccnc(N3CCCCC3)c2)cc1OCC
InChIInChI=1S/C25H37N5O2/c1-5-31-22-11-10-21(17-23(22)32-6-2)19(3)29-25(26-4)28-18-20-12-13-27-24(16-20)30-14-8-7-9-15-30/h10-13,16-17,19H,5-9,14-15,18H2,1-4H3,(H2,26,28,29)
InChIKeyJIOPXABPHUFOHX-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.30
Rot. Bonds9

About 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111298489) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111298489
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCOc1ccc(C(C)N/C(=N/C)NCc2ccnc(N3CCCCC3)c2)cc1OCC
InChIInChI=1S/C25H37N5O2/c1-5-31-22-11-10-21(17-23(22)32-6-2)19(3)29-25(26-4)28-18-20-12-13-27-24(16-20)30-14-8-7-9-15-30/h10-13,16-17,19H,5-9,14-15,18H2,1-4H3,(H2,26,28,29)
InChIKeyJIOPXABPHUFOHX-UHFFFAOYSA-N
XLogP4.30
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.30
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-butan-2-yl-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 110946016
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111760424
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111985036
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111298190
2-methyl-1-(5-methylhexan-2-yl)-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111204567
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111984578
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111761883
1-(2-ethylbutyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111891760
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111990547
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111297987
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111298070
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111717149

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111298489) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is CCOc1ccc(C(C)N/C(=N/C)NCc2ccnc(N3CCCCC3)c2)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is JIOPXABPHUFOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-5-31-22-11-10-21(17-23(22)32-6-2)19(3)29-25(26-4)28-18-20-12-13-27-24(16-20)30-14-8-7-9-15-30/h10-13,16-17,19H,5-9,14-15,18H2,1-4H3,(H2,26,28,29).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111298489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).