2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine

C19H33N3O — CID 42610892

IUPAC2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine
SMILESCCCC(O)(CCC)CCc1cccc(CCCN=C(N)N)c1
InChIInChI=1S/C19H33N3O/c1-3-11-19(23,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-22-18(20)21/h5,7-8,15,23H,3-4,6,9-14H2,1-2H3,(H4,20,21,22)
InChIKeyVECBXVOVHKPYSA-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.16
Rot. Bonds11

About 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine

2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine (PubChem CID 42610892) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine
PubChem CID42610892
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine
SMILESCCCC(O)(CCC)CCc1cccc(CCCN=C(N)N)c1
InChIInChI=1S/C19H33N3O/c1-3-11-19(23,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-22-18(20)21/h5,7-8,15,23H,3-4,6,9-14H2,1-2H3,(H4,20,21,22)
InChIKeyVECBXVOVHKPYSA-UHFFFAOYSA-N
XLogP3.16
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine?
The IUPAC name of 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine (CID 42610892) is 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine?
The canonical SMILES for 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine is CCCC(O)(CCC)CCc1cccc(CCCN=C(N)N)c1.
What is the InChIKey of 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine?
The InChIKey is VECBXVOVHKPYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-3-11-19(23,12-4-2)13-10-17-8-5-7-16(15-17)9-6-14-22-18(20)21/h5,7-8,15,23H,3-4,6,9-14H2,1-2H3,(H4,20,21,22).
What are the key properties of 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine?
2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine has a molecular weight of 319.49 g/mol, XLogP of 3.16, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-hydroxy-3-propylhexyl)phenyl]propyl]guanidine is sourced from PubChem (CID 42610892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).