1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone

C22H27N3O4 — CID 46797882

IUPAC1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(C(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(26)18-8-11-20(21(14-18)25(27)28)23-15-22(24-12-4-3-5-13-24)17-6-9-19(29-2)10-7-17/h6-11,14,22-23H,3-5,12-13,15H2,1-2H3
InChIKeyQFPGHHDNGBUZST-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.45
Rot. Bonds8

About 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone

1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone (PubChem CID 46797882) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
PubChem CID46797882
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone
SMILESCOc1ccc(C(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O4/c1-16(26)18-8-11-20(21(14-18)25(27)28)23-15-22(24-12-4-3-5-13-24)17-6-9-19(29-2)10-7-17/h6-11,14,22-23H,3-5,12-13,15H2,1-2H3
InChIKeyQFPGHHDNGBUZST-UHFFFAOYSA-N
XLogP4.45
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
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-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 71685553
1-[4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-3-nitrophenyl]ethanone
CID 9107766
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(methylamino)-3-nitrobenzamide
CID 46521864
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
1-[4-[[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]amino]-3-nitrophenyl]ethanone
CID 18084825
2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26918129
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(2-nitrophenoxy)acetamide
CID 42387340
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2,2-dimethylpropanamide
CID 51173094

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone (CID 46797882) is 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone is COc1ccc(C(CNc2ccc(C(C)=O)cc2[N+](=O)[O-])N2CCCCC2)cc1.
What is the InChIKey of 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is QFPGHHDNGBUZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(26)18-8-11-20(21(14-18)25(27)28)23-15-22(24-12-4-3-5-13-24)17-6-9-19(29-2)10-7-17/h6-11,14,22-23H,3-5,12-13,15H2,1-2H3.
What are the key properties of 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone?
1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 46797882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).