1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

C21H36N4O3 — CID 111936059

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H36N4O3/c1-16(2)13-18(25-9-11-28-12-10-25)15-24-21(22-3)23-14-17-7-6-8-19(26-4)20(17)27-5/h6-8,16,18H,9-15H2,1-5H3,(H2,22,23,24)
InChIKeyIBESWMMMILFGHT-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.12
Rot. Bonds9

About 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine

1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (PubChem CID 111936059) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
PubChem CID111936059
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
SMILESC/N=C(/NCc1cccc(OC)c1OC)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H36N4O3/c1-16(2)13-18(25-9-11-28-12-10-25)15-24-21(22-3)23-14-17-7-6-8-19(26-4)20(17)27-5/h6-8,16,18H,9-15H2,1-5H3,(H2,22,23,24)
InChIKeyIBESWMMMILFGHT-UHFFFAOYSA-N
XLogP2.12
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.12
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

1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111682384
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935488
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 109406818
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111216987
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111935527
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111935526
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935195
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine (CID 111936059) is 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is C/N=C(/NCc1cccc(OC)c1OC)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
The InChIKey is IBESWMMMILFGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-16(2)13-18(25-9-11-28-12-10-25)15-24-21(22-3)23-14-17-7-6-8-19(26-4)20(17)27-5/h6-8,16,18H,9-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine?
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine is sourced from PubChem (CID 111936059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).