1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

C20H34N4O2 — CID 111387431

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C20H34N4O2/c1-16-8-12-24(13-9-16)11-5-10-22-20(21-2)23-15-17-6-7-18(25-3)14-19(17)26-4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyJAJAWAXHUCPVPB-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.49
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111387431) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111387431
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(OC)cc1OC
InChIInChI=1S/C20H34N4O2/c1-16-8-12-24(13-9-16)11-5-10-22-20(21-2)23-15-17-6-7-18(25-3)14-19(17)26-4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyJAJAWAXHUCPVPB-UHFFFAOYSA-N
XLogP2.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111878800
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111878536
1-[(2,4-dimethoxyphenyl)methyl]-3-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 111878160
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111878816
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111878796
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387681
1-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386860
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387994
1-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111878197
1-[3-(azepan-1-yl)propyl]-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methylguanidine
CID 111795853
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111879009

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine (CID 111387431) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCC(C)CC1)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is JAJAWAXHUCPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-16-8-12-24(13-9-16)11-5-10-22-20(21-2)23-15-17-6-7-18(25-3)14-19(17)26-4/h6-7,14,16H,5,8-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 362.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111387431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).