2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol

C25H27N3O — CID 1361872

IUPAC2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)c1O
InChIInChI=1S/C25H27N3O/c1-2-7-21-10-6-11-22(25(21)29)18-26-28-16-14-27(15-17-28)19-23-12-5-9-20-8-3-4-13-24(20)23/h2-6,8-13,18,29H,1,7,14-17,19H2
InChIKeyYHHQISCCIKLQSB-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.43
Rot. Bonds6

About 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol

2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol (PubChem CID 1361872) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol
PubChem CID1361872
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)c1O
InChIInChI=1S/C25H27N3O/c1-2-7-21-10-6-11-22(25(21)29)18-26-28-16-14-27(15-17-28)19-23-12-5-9-20-8-3-4-13-24(20)23/h2-6,8-13,18,29H,1,7,14-17,19H2
InChIKeyYHHQISCCIKLQSB-UHFFFAOYSA-N
XLogP4.43
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-1-naphthalen-1-yl-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6891657
2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 727344
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(2-nitrophenyl)methanimine
CID 6886763
(E)-1-(4-chlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 6867526
(E)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-(4-phenylphenyl)methanimine
CID 6869593
2-[(E)-(4-benzhydrylpiperazin-4-ium-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 135849095
2-[(Z)-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136912023
2-[[(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 2279280
1-(2,5-dimethoxyphenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
CID 1358400
4-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]benzoic acid
CID 1368833
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
CID 2143797

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol (CID 1361872) is 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol is C=CCc1cccc(C=NN2CCN(Cc3cccc4ccccc34)CC2)c1O.
What is the InChIKey of 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol?
The InChIKey is YHHQISCCIKLQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-2-7-21-10-6-11-22(25(21)29)18-26-28-16-14-27(15-17-28)19-23-12-5-9-20-8-3-4-13-24(20)23/h2-6,8-13,18,29H,1,7,14-17,19H2.
What are the key properties of 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol?
2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol has a molecular weight of 385.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]iminomethyl]-6-prop-2-enylphenol is sourced from PubChem (CID 1361872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).