2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

C24H25N3O5 — CID 38897906

IUPAC2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H25N3O5/c1-31-22-10-9-20(27(29)30)15-23(22)32-17-24(28)26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,15H,11-14,16-17H2,1H3
InChIKeyCYHBMQXSQJSOQV-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.48
Rot. Bonds7

About 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone

2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 38897906) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
PubChem CID38897906
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
SMILESCOc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN(Cc2cccc3ccccc23)CC1
InChIInChI=1S/C24H25N3O5/c1-31-22-10-9-20(27(29)30)15-23(22)32-17-24(28)26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,15H,11-14,16-17H2,1H3
InChIKeyCYHBMQXSQJSOQV-UHFFFAOYSA-N
XLogP3.48
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.48
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

2-(5-fluoro-2-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 27905821
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
3-(2-methoxyphenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propan-1-one
CID 60601108
1-[(4-methoxynaphthalen-1-yl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126206
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
2-(2-methoxy-5-nitrophenoxy)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 30311260
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
N-(2-methoxy-5-nitrophenyl)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide;2,2,2-trifluoroacetic acid
CID 90483964
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-[(3-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126264
1-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 55733151

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone (CID 38897906) is 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is COc1ccc([N+](=O)[O-])cc1OCC(=O)N1CCN(Cc2cccc3ccccc23)CC1.
What is the InChIKey of 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is CYHBMQXSQJSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-31-22-10-9-20(27(29)30)15-23(22)32-17-24(28)26-13-11-25(12-14-26)16-19-7-4-6-18-5-2-3-8-21(18)19/h2-10,15H,11-14,16-17H2,1H3.
What are the key properties of 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone?
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 435.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38897906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).