2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol

C18H29N5O3 — CID 13401339

IUPAC2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
SMILESCN1CCN(Cc2cc([N+](=O)[O-])cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C18H29N5O3/c1-19-3-7-21(8-4-19)13-15-11-17(23(25)26)12-16(18(15)24)14-22-9-5-20(2)6-10-22/h11-12,24H,3-10,13-14H2,1-2H3
InChIKeyLCARYNFINKHQOB-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.80
Rot. Bonds5

About 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol

2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol (PubChem CID 13401339) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
PubChem CID13401339
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Name2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol
SMILESCN1CCN(Cc2cc([N+](=O)[O-])cc(CN3CCN(C)CC3)c2O)CC1
InChIInChI=1S/C18H29N5O3/c1-19-3-7-21(8-4-19)13-15-11-17(23(25)26)12-16(18(15)24)14-22-9-5-20(2)6-10-22/h11-12,24H,3-10,13-14H2,1-2H3
InChIKeyLCARYNFINKHQOB-UHFFFAOYSA-N
XLogP0.80
TPSA76.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697
2-bromo-6-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrophenol
CID 170862554
1-methyl-4-[[5-nitro-2-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]piperazine
CID 22249267
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
4-[(4-methylpiperazin-1-yl)methyl]-3-nitrobenzoic acid;dihydrochloride
CID 68980738
4-[3-[(4-methylpiperazin-1-yl)methyl]-5-nitrophenyl]morpholine
CID 69322898
1-methyl-4-[3-(2,4,6-trinitrophenyl)propyl]piperazine
CID 170862685
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
1,4-bis(2-chloroethyl)piperazine;2,4,6-trinitrophenol
CID 54605664

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol?
The IUPAC name of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol (CID 13401339) is 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol is CN1CCN(Cc2cc([N+](=O)[O-])cc(CN3CCN(C)CC3)c2O)CC1.
What is the InChIKey of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol?
The InChIKey is LCARYNFINKHQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-19-3-7-21(8-4-19)13-15-11-17(23(25)26)12-16(18(15)24)14-22-9-5-20(2)6-10-22/h11-12,24H,3-10,13-14H2,1-2H3.
What are the key properties of 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol?
2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol has a molecular weight of 363.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(4-methylpiperazin-1-yl)methyl]-4-nitrophenol is sourced from PubChem (CID 13401339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).