1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

C21H35N3O3 — CID 111644408

IUPAC1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H35N3O3/c1-17-5-6-20(25-3)19(15-17)7-11-24-21(22-2)23-10-4-12-27-16-18-8-13-26-14-9-18/h5-6,15,18H,4,7-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyLWVHGQOHQSYZFR-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.54
Rot. Bonds10

About 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine

1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111644408) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111644408
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCc1cc(C)ccc1OC
InChIInChI=1S/C21H35N3O3/c1-17-5-6-20(25-3)19(15-17)7-11-24-21(22-2)23-10-4-12-27-16-18-8-13-26-14-9-18/h5-6,15,18H,4,7-14,16H2,1-3H3,(H2,22,23,24)
InChIKeyLWVHGQOHQSYZFR-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643185
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644087
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2,5-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111390945
1-(3-cyclopropylpropyl)-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111797456
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642824
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111644172
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644479
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111389495
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643681
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111034986
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642382
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111644408) is 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOCC1)NCCc1cc(C)ccc1OC.
What is the InChIKey of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is LWVHGQOHQSYZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-17-5-6-20(25-3)19(15-17)7-11-24-21(22-2)23-10-4-12-27-16-18-8-13-26-14-9-18/h5-6,15,18H,4,7-14,16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine?
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111644408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).