1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

C21H44N6O — CID 111931992

IUPAC1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C21H44N6O/c1-5-22-21(23-8-6-10-26-11-7-9-25(4)12-13-26)24-18-20(19(2)3)27-14-16-28-17-15-27/h19-20H,5-18H2,1-4H3,(H2,22,23,24)
InChIKeyDQAMLMQGNHECPD-UHFFFAOYSA-N
MW396.62 g/mol
LogP0.93
Rot. Bonds9

About 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine

1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (PubChem CID 111931992) has the molecular formula C21H44N6O and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
PubChem CID111931992
Molecular FormulaC21H44N6O
Molecular Weight396.62 g/mol
Exact Mass396.36
IUPAC Name1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C21H44N6O/c1-5-22-21(23-8-6-10-26-11-7-9-25(4)12-13-26)24-18-20(19(2)3)27-14-16-28-17-15-27/h19-20H,5-18H2,1-4H3,(H2,22,23,24)
InChIKeyDQAMLMQGNHECPD-UHFFFAOYSA-N
XLogP0.93
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)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-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417114
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methylpropyl)guanidine
CID 111179126
1-ethyl-2-(2-ethylbutyl)-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111891726
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111936689
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315525
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931584
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937117
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931943
1-(4-ethoxybutyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931884
1-ethyl-3-(2-methoxyethyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110942554

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine (CID 111931992) is 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
The InChIKey is DQAMLMQGNHECPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N6O/c1-5-22-21(23-8-6-10-26-11-7-9-25(4)12-13-26)24-18-20(19(2)3)27-14-16-28-17-15-27/h19-20H,5-18H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine?
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine has a molecular weight of 396.62 g/mol, XLogP of 0.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111931992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).