2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol

C19H23N3O5 — CID 1377367

IUPAC2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
SMILESCOc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O5/c1-26-16-5-3-15(4-6-16)21-9-7-20(8-10-21)13-14-11-17(22(24)25)19(23)18(12-14)27-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyPKVPPFNWXFNWNT-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.64
Rot. Bonds6

About 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol

2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol (PubChem CID 1377367) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
PubChem CID1377367
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol
SMILESCOc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1
InChIInChI=1S/C19H23N3O5/c1-26-16-5-3-15(4-6-16)21-9-7-20(8-10-21)13-14-11-17(22(24)25)19(23)18(12-14)27-2/h3-6,11-12,23H,7-10,13H2,1-2H3
InChIKeyPKVPPFNWXFNWNT-UHFFFAOYSA-N
XLogP2.64
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-methoxy-6-nitrophenol
CID 1376971
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
[4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 997986
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
2,6-dimethoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82981697
1-[4-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 2843183
2-[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]phenyl]acetic acid;dihydrochloride
CID 139735158

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol (CID 1377367) is 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol is COc1ccc(N2CCN(Cc3cc(OC)c(O)c([N+](=O)[O-])c3)CC2)cc1.
What is the InChIKey of 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
The InChIKey is PKVPPFNWXFNWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-26-16-5-3-15(4-6-16)21-9-7-20(8-10-21)13-14-11-17(22(24)25)19(23)18(12-14)27-2/h3-6,11-12,23H,7-10,13H2,1-2H3.
What are the key properties of 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol?
2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol has a molecular weight of 373.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-nitrophenol is sourced from PubChem (CID 1377367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).