1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C23H40N4O4 — CID 111376628

IUPAC1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCC(CC)C(CN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H40N4O4/c1-7-18(8-2)19(27-9-11-31-12-10-27)16-26-23(24-3)25-15-17-13-20(28-4)22(30-6)21(14-17)29-5/h13-14,18-19H,7-12,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyCYJOFCIMXIOUIY-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.51
Rot. Bonds11

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376628) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376628
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCC(CC)C(CN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C23H40N4O4/c1-7-18(8-2)19(27-9-11-31-12-10-27)16-26-23(24-3)25-15-17-13-20(28-4)22(30-6)21(14-17)29-5/h13-14,18-19H,7-12,15-16H2,1-6H3,(H2,24,25,26)
InChIKeyCYJOFCIMXIOUIY-UHFFFAOYSA-N
XLogP2.51
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-ethyl-2-morpholin-4-ylpentyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218239
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111839390
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111215323
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111843746
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936681
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111936698
N-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111936249
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111936499
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111936498

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376628) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCC(CC)C(CN/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is CYJOFCIMXIOUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-7-18(8-2)19(27-9-11-31-12-10-27)16-26-23(24-3)25-15-17-13-20(28-4)22(30-6)21(14-17)29-5/h13-14,18-19H,7-12,15-16H2,1-6H3,(H2,24,25,26).
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 436.60 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).