1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

C18H40N6O — CID 111653214

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCN(C)CCCOC
InChIInChI=1S/C18H40N6O/c1-5-19-18(20-8-13-22(2)11-7-17-25-4)21-9-14-24-12-6-10-23(3)15-16-24/h5-17H2,1-4H3,(H2,19,20,21)
InChIKeyXZYHTXONGCIJHE-UHFFFAOYSA-N
MW356.56 g/mol
LogP0.15
Rot. Bonds11

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (PubChem CID 111653214) has the molecular formula C18H40N6O and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
PubChem CID111653214
Molecular FormulaC18H40N6O
Molecular Weight356.56 g/mol
Exact Mass356.33
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
SMILESCCN/C(=N\CCN1CCCN(C)CC1)NCCN(C)CCCOC
InChIInChI=1S/C18H40N6O/c1-5-19-18(20-8-13-22(2)11-7-17-25-4)21-9-14-24-12-6-10-23(3)15-16-24/h5-17H2,1-4H3,(H2,19,20,21)
InChIKeyXZYHTXONGCIJHE-UHFFFAOYSA-N
XLogP0.15
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 50.15
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'}

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Related Compounds

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111652857
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111651500
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111652568
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652578
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111652150
2-(4-ethoxybutyl)-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652936
1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111236764
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-prop-2-enylguanidine
CID 136926048
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651634
1-ethyl-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111129108

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine (CID 111653214) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is CCN/C(=N\CCN1CCCN(C)CC1)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
The InChIKey is XZYHTXONGCIJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N6O/c1-5-19-18(20-8-13-22(2)11-7-17-25-4)21-9-14-24-12-6-10-23(3)15-16-24/h5-17H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine has a molecular weight of 356.56 g/mol, XLogP of 0.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine is sourced from PubChem (CID 111653214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).