2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H42N4O3 — CID 111642768

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H42N4O3/c1-18(2)15-20(25-8-13-27-14-9-25)16-24-21(22-3)23-7-4-10-28-17-19-5-11-26-12-6-19/h18-20H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyZPGXETJKJYDHNG-UHFFFAOYSA-N
MW398.59 g/mol
LogP1.73
Rot. Bonds11

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642768) has the molecular formula C21H42N4O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642768
Molecular FormulaC21H42N4O3
Molecular Weight398.59 g/mol
Exact Mass398.33
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(CC(C)C)N1CCOCC1
InChIInChI=1S/C21H42N4O3/c1-18(2)15-20(25-8-13-27-14-9-25)16-24-21(22-3)23-7-4-10-28-17-19-5-11-26-12-6-19/h18-20H,4-17H2,1-3H3,(H2,22,23,24)
InChIKeyZPGXETJKJYDHNG-UHFFFAOYSA-N
XLogP1.73
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 51.73
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

2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644393
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
1-[2-(diethylamino)-4-methylpentyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643198
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111935749
2-methyl-1-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644041
2-methyl-1-[2-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642914
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643191
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642794
N-cyclopropyl-4-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]butanamide
CID 111935471

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642768) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC(CC(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is ZPGXETJKJYDHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4O3/c1-18(2)15-20(25-8-13-27-14-9-25)16-24-21(22-3)23-7-4-10-28-17-19-5-11-26-12-6-19/h18-20H,4-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 398.59 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).