2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol

C20H23N3O — CID 889692

IUPAC2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChIInChI=1S/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22)
InChIKeyZFHWEWJDCFGRBO-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.49
Rot. Bonds7

About 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol

2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 889692) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID889692
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol
SMILESC=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChIInChI=1S/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22)
InChIKeyZFHWEWJDCFGRBO-UHFFFAOYSA-N
XLogP4.49
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol (CID 889692) is 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol is C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O.
What is the InChIKey of 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is ZFHWEWJDCFGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22).
What are the key properties of 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol?
2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 321.42 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 889692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).