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

C21H35N3O3 — CID 111642382

IUPAC1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)c1ccccc1OC
InChIInChI=1S/C21H35N3O3/c1-17(19-7-4-5-8-20(19)25-3)15-24-21(22-2)23-11-6-12-27-16-18-9-13-26-14-10-18/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H2,22,23,24)
InChIKeyKWMNKTXCECFCQU-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.80
Rot. Bonds10

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

1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111642382) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111642382
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCC(C)c1ccccc1OC
InChIInChI=1S/C21H35N3O3/c1-17(19-7-4-5-8-20(19)25-3)15-24-21(22-2)23-11-6-12-27-16-18-9-13-26-14-10-18/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H2,22,23,24)
InChIKeyKWMNKTXCECFCQU-UHFFFAOYSA-N
XLogP2.80
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642056
1-(3-ethoxypropyl)-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111224675
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
2-methyl-1-[2-(N-methylanilino)propyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644531
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111987520
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642947
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111644172
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402861
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642845
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111392888

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111642382) is 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCC(C)c1ccccc1OC.
What is the InChIKey of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is KWMNKTXCECFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-17(19-7-4-5-8-20(19)25-3)15-24-21(22-2)23-11-6-12-27-16-18-9-13-26-14-10-18/h4-5,7-8,17-18H,6,9-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111642382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).