1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine

C21H36N4O2 — CID 111605255

IUPAC1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)NCC(C)(C)OC
InChIInChI=1S/C21H36N4O2/c1-21(2,27-5)16-24-20(22-3)23-15-18(25-13-9-6-10-14-25)17-11-7-8-12-19(17)26-4/h7-8,11-12,18H,6,9-10,13-16H2,1-5H3,(H2,22,23,24)
InChIKeyKPNBWXRFPPWHAJ-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.81
Rot. Bonds8

About 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111605255) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111605255
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC(c1ccccc1OC)N1CCCCC1)NCC(C)(C)OC
InChIInChI=1S/C21H36N4O2/c1-21(2,27-5)16-24-20(22-3)23-15-18(25-13-9-6-10-14-25)17-11-7-8-12-19(17)26-4/h7-8,11-12,18H,6,9-10,13-16H2,1-5H3,(H2,22,23,24)
InChIKeyKPNBWXRFPPWHAJ-UHFFFAOYSA-N
XLogP2.81
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.81
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-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111607521
1-tert-butyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 110966240
N-tert-butyl-2-[[N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111385415
1-[(2-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111216472
tert-butyl N-[2-[[N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111323156
1-(2-ethoxyethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111322523
1-(2-tert-butylsulfonylethyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111573856
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008229
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111605228
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111183305
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111587652
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111322246

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111605255) is 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(/NCC(c1ccccc1OC)N1CCCCC1)NCC(C)(C)OC.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is KPNBWXRFPPWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-21(2,27-5)16-24-20(22-3)23-15-18(25-13-9-6-10-14-25)17-11-7-8-12-19(17)26-4/h7-8,11-12,18H,6,9-10,13-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 376.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111605255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).