1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C24H35N3O5 — CID 111494538

IUPAC1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOCCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H35N3O5/c1-17(2)32-20-10-8-19(9-11-20)27-24(25-12-7-13-28-3)26-16-18-14-21(29-4)23(31-6)22(15-18)30-5/h8-11,14-15,17H,7,12-13,16H2,1-6H3,(H2,25,26,27)
InChIKeyXXODOLZKHPIVOM-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.09
Rot. Bonds12

About 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111494538) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111494538
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCOCCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C24H35N3O5/c1-17(2)32-20-10-8-19(9-11-20)27-24(25-12-7-13-28-3)26-16-18-14-21(29-4)23(31-6)22(15-18)30-5/h8-11,14-15,17H,7,12-13,16H2,1-6H3,(H2,25,26,27)
InChIKeyXXODOLZKHPIVOM-UHFFFAOYSA-N
XLogP4.09
TPSA82.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-3-(3-methoxypropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110975117
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872259
1-[3-(2-methoxyethoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871872
2-[3-(2-methoxyethoxy)propyl]-1-(5-methoxypentyl)-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871859
1-[4-(2-methoxyethoxy)butyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871923
N-tert-butyl-2-[[(3-methoxypropylamino)-(4-propan-2-yloxyanilino)methylidene]amino]acetamide;hydroiodide
CID 111494539
1-[3-(2-methoxyethoxy)propyl]-2-[(3-methylthiophen-2-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111871829
1-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872125
1-(4-propan-2-yloxyphenyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217169
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 111872145
1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111871790
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377557

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111494538) is 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is COCCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is XXODOLZKHPIVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-17(2)32-20-10-8-19(9-11-20)27-24(25-12-7-13-28-3)26-16-18-14-21(29-4)23(31-6)22(15-18)30-5/h8-11,14-15,17H,7,12-13,16H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 445.56 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-(4-propan-2-yloxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111494538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).