1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine

C21H36N4O3 — CID 111319344

IUPAC1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H36N4O3/c1-7-22-21(24-16-8-10-25(11-9-16)15(2)3)23-14-18-19(27-5)12-17(26-4)13-20(18)28-6/h12-13,15-16H,7-11,14H2,1-6H3,(H2,22,23,24)
InChIKeyJOMHUQGWRVIUOU-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.64
Rot. Bonds8

About 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine (PubChem CID 111319344) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
PubChem CID111319344
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H36N4O3/c1-7-22-21(24-16-8-10-25(11-9-16)15(2)3)23-14-18-19(27-5)12-17(26-4)13-20(18)28-6/h12-13,15-16H,7-11,14H2,1-6H3,(H2,22,23,24)
InChIKeyJOMHUQGWRVIUOU-UHFFFAOYSA-N
XLogP2.64
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.64
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

2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317157
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784366
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319044
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
methyl 5-[[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111318509
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316232
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316730
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316960
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317772
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318619
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine (CID 111319344) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1c(OC)cc(OC)cc1OC)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
The InChIKey is JOMHUQGWRVIUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-7-22-21(24-16-8-10-25(11-9-16)15(2)3)23-14-18-19(27-5)12-17(26-4)13-20(18)28-6/h12-13,15-16H,7-11,14H2,1-6H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111319344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).