2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol

C25H27N3O2 — CID 135855141

IUPAC2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1O
InChIInChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(25(24)29)18-26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18,29H,14-17,19H2,1H3/b26-18+
InChIKeyBFFPYUWIVYFEOC-NLRVBDNBSA-N
MW401.51 g/mol
LogP4.47
Rot. Bonds6

About 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol

2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol (PubChem CID 135855141) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol
PubChem CID135855141
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol
SMILESCOc1cccc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1O
InChIInChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(25(24)29)18-26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18,29H,14-17,19H2,1H3/b26-18+
InChIKeyBFFPYUWIVYFEOC-NLRVBDNBSA-N
XLogP4.47
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-6-[(4-morpholin-4-ylphenyl)iminomethyl]phenol
CID 785168
2-[(E)-[4-(4-chlorophenyl)piperazin-1-yl]iminomethyl]-6-methoxyphenol
CID 135603180
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2-[[4-(4-phenylpiperazin-1-yl)phenyl]iminomethyl]phenol
CID 3056190
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46524125
2-[(3,5-difluorophenyl)iminomethyl]-6-methoxyphenol
CID 135657433
4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2,6-diphenylphenol
CID 136702059
2-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]phenol
CID 135758569
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
2-ethoxy-6-(phenyliminomethyl)phenol
CID 135657442
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]iminomethyl]phenol
CID 876914

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol?
The IUPAC name of 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol (CID 135855141) is 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol.
What is the SMILES notation for 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol?
The canonical SMILES for 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol is COc1cccc(/C=N/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1O.
What is the InChIKey of 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol?
The InChIKey is BFFPYUWIVYFEOC-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-24-9-5-8-21(25(24)29)18-26-22-10-12-23(13-11-22)28-16-14-27(15-17-28)19-20-6-3-2-4-7-20/h2-13,18,29H,14-17,19H2,1H3/b26-18+.
What are the key properties of 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol?
2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol has a molecular weight of 401.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzylpiperazin-1-yl)phenyl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 135855141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).