1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine

C19H33N3O3 — CID 111456348

IUPAC1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)C(C)C
InChIInChI=1S/C19H33N3O3/c1-5-25-12-6-11-20-19(22-14-18(23)15(2)3)21-13-16-7-9-17(24-4)10-8-16/h7-10,15,18,23H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyIKVHKNFMQCGKDT-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.17
Rot. Bonds11

About 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine

1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111456348) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
PubChem CID111456348
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)C(C)C
InChIInChI=1S/C19H33N3O3/c1-5-25-12-6-11-20-19(22-14-18(23)15(2)3)21-13-16-7-9-17(24-4)10-8-16/h7-10,15,18,23H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyIKVHKNFMQCGKDT-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
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-(3-ethoxypropyl)-3-(2-hydroxy-3-methoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427093
1-[(2R)-2-cyclopropyl-2-hydroxyethyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 95781624
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111478544
1-(3-ethoxypropyl)-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110926756
1-(3-ethoxypropyl)-3-(2-hydroxy-2-methylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111109631
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821
1-(3-ethoxypropyl)-3-(2-hydroxy-2,3-dimethylpentyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111121589
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine (CID 111456348) is 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(O)C(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine?
The InChIKey is IKVHKNFMQCGKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-5-25-12-6-11-20-19(22-14-18(23)15(2)3)21-13-16-7-9-17(24-4)10-8-16/h7-10,15,18,23H,5-6,11-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine?
1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 351.49 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(2-hydroxy-3-methylbutyl)-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111456348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).