1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

C18H31N5O — CID 111829562

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1CN(C)CCN1C
InChIInChI=1S/C18H31N5O/c1-5-19-18(20-12-15-7-6-8-17(11-15)24-4)21-13-16-14-22(2)9-10-23(16)3/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyVYIJMOZACVEZMR-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.00
Rot. Bonds6

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111829562) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111829562
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCC1CN(C)CCN1C
InChIInChI=1S/C18H31N5O/c1-5-19-18(20-12-15-7-6-8-17(11-15)24-4)21-13-16-14-22(2)9-10-23(16)3/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H2,19,20,21)
InChIKeyVYIJMOZACVEZMR-UHFFFAOYSA-N
XLogP1.00
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.00
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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111250269
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111250268
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111248979
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111880141
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251731
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249867
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491362
tert-butyl 3-[[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111249424
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
2-[(2,4-dichlorophenyl)methyl]-1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111828560

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (CID 111829562) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is VYIJMOZACVEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O/c1-5-19-18(20-12-15-7-6-8-17(11-15)24-4)21-13-16-14-22(2)9-10-23(16)3/h6-8,11,16H,5,9-10,12-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 333.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111829562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).