[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone

C20H22N4O6 — CID 166400929

IUPAC[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H22N4O6/c1-14-18(23(26)27)11-16(12-19(14)24(28)29)20(25)22-8-6-21(7-9-22)13-15-4-3-5-17(10-15)30-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyQUWAZMKZTHQXHV-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.78
Rot. Bonds6

About [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone

[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone (PubChem CID 166400929) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
PubChem CID166400929
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C20H22N4O6/c1-14-18(23(26)27)11-16(12-19(14)24(28)29)20(25)22-8-6-21(7-9-22)13-15-4-3-5-17(10-15)30-2/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyQUWAZMKZTHQXHV-UHFFFAOYSA-N
XLogP2.78
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297312
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
4-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 166400942
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The IUPAC name of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone (CID 166400929) is [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone is COc1cccc(CN2CCN(C(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
The InChIKey is QUWAZMKZTHQXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-14-18(23(26)27)11-16(12-19(14)24(28)29)20(25)22-8-6-21(7-9-22)13-15-4-3-5-17(10-15)30-2/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone?
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone has a molecular weight of 414.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4-methyl-3,5-dinitrophenyl)methanone is sourced from PubChem (CID 166400929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).