1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

C18H27N3O5 — CID 1203198

IUPAC1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H27N3O5/c1-13(2)9-18(22)20-7-5-19(6-8-20)12-14-10-16(25-3)17(26-4)11-15(14)21(23)24/h10-11,13H,5-9,12H2,1-4H3
InChIKeyRHXFUYWIBURVLY-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.30
Rot. Bonds7

About 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 1203198) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID1203198
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H27N3O5/c1-13(2)9-18(22)20-7-5-19(6-8-20)12-14-10-16(25-3)17(26-4)11-15(14)21(23)24/h10-11,13H,5-9,12H2,1-4H3
InChIKeyRHXFUYWIBURVLY-UHFFFAOYSA-N
XLogP2.30
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-Benzyl-1-(4,5-dimethoxy-2-nitrobenzyl)piperidine
CID 1377125
1-Ethyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 2173537
1-[(6-Nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
CID 791323
1-Methyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 791321
2-(4,5-Dimethoxy-2-nitrophenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 271292
(4,5-Dimethoxy-2-nitrophenyl)(4-phenylpiperazin-1-yl)methanone
CID 1116202
1-(2-Fluorophenyl)-4-{2-nitro-4,5-dimethoxybenzyl}piperazine
CID 1240297
N-[[1-(dimethylamino)cyclohexyl]methyl]-4,5-dimethoxy-2-nitrobenzamide
CID 2552423
2-Acetyl-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 2828612
4-(4,5-Dimethoxy-2-nitrobenzoyl)-2,6-dimethylmorpholine
CID 2873709
N-cyclohexyl-2-(3-methylpiperidin-1-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 5322547
N-{2-{2-nitro-4,5-dimethoxyphenyl}-1-[(4-methyl-1-piperazinyl)carbonyl]vinyl}benzamide
CID 5430241

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one (CID 1203198) is 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is COc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is RHXFUYWIBURVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-13(2)9-18(22)20-7-5-19(6-8-20)12-14-10-16(25-3)17(26-4)11-15(14)21(23)24/h10-11,13H,5-9,12H2,1-4H3.
What are the key properties of 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 365.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 1203198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).