1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

C20H32N4O2 — CID 111282707

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N(C)Cc1ccccc1OC
InChIInChI=1S/C20H32N4O2/c1-16-9-7-8-14-24(16)19(25)12-13-22-20(21-2)23(3)15-17-10-5-6-11-18(17)26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3,(H,21,22)
InChIKeyMGXHWTLYWLVNQH-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.49
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (PubChem CID 111282707) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
PubChem CID111282707
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
SMILESC/N=C(\NCCC(=O)N1CCCCC1C)N(C)Cc1ccccc1OC
InChIInChI=1S/C20H32N4O2/c1-16-9-7-8-14-24(16)19(25)12-13-22-20(21-2)23(3)15-17-10-5-6-11-18(17)26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3,(H,21,22)
InChIKeyMGXHWTLYWLVNQH-UHFFFAOYSA-N
XLogP2.49
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine;hydroiodide
CID 111216024
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 111281061
1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111282646
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-methylpropanamide
CID 111282119
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
3-[2-[cyclopropyl(ethyl)amino]ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282539
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
1-ethyl-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111322450

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine (CID 111282707) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is C/N=C(\NCCC(=O)N1CCCCC1C)N(C)Cc1ccccc1OC.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
The InChIKey is MGXHWTLYWLVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-16-9-7-8-14-24(16)19(25)12-13-22-20(21-2)23(3)15-17-10-5-6-11-18(17)26-4/h5-6,10-11,16H,7-9,12-15H2,1-4H3,(H,21,22).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]guanidine is sourced from PubChem (CID 111282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).