1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine

C22H33N5O3 — CID 111967441

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccn(C)c1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C22H33N5O3/c1-23-22(24-14-17-7-8-26(2)16-17)25-15-19(27-9-11-30-12-10-27)18-5-6-20(28-3)21(13-18)29-4/h5-8,13,16,19H,9-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyAAMLINPIVHQMHH-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.78
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine (PubChem CID 111967441) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
PubChem CID111967441
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccn(C)c1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C22H33N5O3/c1-23-22(24-14-17-7-8-26(2)16-17)25-15-19(27-9-11-30-12-10-27)18-5-6-20(28-3)21(13-18)29-4/h5-8,13,16,19H,9-12,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyAAMLINPIVHQMHH-UHFFFAOYSA-N
XLogP1.78
TPSA72.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.78
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'}

Analyze 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111202050
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266366
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230281
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111313025
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111313070
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111765359
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967382
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine (CID 111967441) is 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine is C/N=C(\NCc1ccn(C)c1)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
The InChIKey is AAMLINPIVHQMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-23-22(24-14-17-7-8-26(2)16-17)25-15-19(27-9-11-30-12-10-27)18-5-6-20(28-3)21(13-18)29-4/h5-8,13,16,19H,9-12,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine has a molecular weight of 415.54 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine is sourced from PubChem (CID 111967441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).