1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C21H36N4O3 — CID 111502603

IUPAC1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCC(C)Oc1cccc(OC)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H36N4O3/c1-16(2)14-25-9-10-27-20(15-25)13-24-21(22-4)23-12-17(3)28-19-8-6-7-18(11-19)26-5/h6-8,11,16-17,20H,9-10,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyVUENTFTXOZGSFE-UHFFFAOYSA-N
MW392.54 g/mol
LogP1.98
Rot. Bonds9

About 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111502603) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111502603
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCC(C)Oc1cccc(OC)c1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H36N4O3/c1-16(2)14-25-9-10-27-20(15-25)13-24-21(22-4)23-12-17(3)28-19-8-6-7-18(11-19)26-5/h6-8,11,16-17,20H,9-10,12-15H2,1-5H3,(H2,22,23,24)
InChIKeyVUENTFTXOZGSFE-UHFFFAOYSA-N
XLogP1.98
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111679506
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369485
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111502600
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111291806
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369171
4-(3-methoxyphenyl)-N'-methyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290680
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111679669
1-(cyclopropylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368833

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111502603) is 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(\NCC(C)Oc1cccc(OC)c1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is VUENTFTXOZGSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-16(2)14-25-9-10-27-20(15-25)13-24-21(22-4)23-12-17(3)28-19-8-6-7-18(11-19)26-5/h6-8,11,16-17,20H,9-10,12-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111502603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).