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

C19H31N3O4 — CID 111818538

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCOCC2CCOCC2)cc1OC
InChIInChI=1S/C19H31N3O4/c1-23-17-5-4-16(12-18(17)24-2)13-22-19(20)21-8-3-9-26-14-15-6-10-25-11-7-15/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H3,20,21,22)
InChIKeyPSWKKXPHCYZRBJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.94
Rot. Bonds10

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine (PubChem CID 111818538) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
PubChem CID111818538
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCCCOCC2CCOCC2)cc1OC
InChIInChI=1S/C19H31N3O4/c1-23-17-5-4-16(12-18(17)24-2)13-22-19(20)21-8-3-9-26-14-15-6-10-25-11-7-15/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H3,20,21,22)
InChIKeyPSWKKXPHCYZRBJ-UHFFFAOYSA-N
XLogP1.94
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.94
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-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646500
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111035669
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
1-[3-(cyclopropylmethoxy)propyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111392810
1-(3-ethoxypropyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095723
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644173
2-(2-methylprop-2-enyl)-1-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644014
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111051753
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111088338
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
1-[3-(cyclopropylmethoxy)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201013

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine (CID 111818538) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine is COc1ccc(C/N=C(\N)NCCCOCC2CCOCC2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
The InChIKey is PSWKKXPHCYZRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-23-17-5-4-16(12-18(17)24-2)13-22-19(20)21-8-3-9-26-14-15-6-10-25-11-7-15/h4-5,12,15H,3,6-11,13-14H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine has a molecular weight of 365.47 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(oxan-4-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111818538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).