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

C22H27N3O3 — CID 110830131

IUPAC2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-17-5-7-18(8-6-17)21(24-13-3-2-4-14-24)15-23-16-22(26)19-9-11-20(12-10-19)25(27)28/h5-12,21,23H,2-4,13-16H2,1H3
InChIKeyGYXRUWUEYWAWMT-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.90
Rot. Bonds8

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

2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone (PubChem CID 110830131) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
PubChem CID110830131
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
SMILESCc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1
InChIInChI=1S/C22H27N3O3/c1-17-5-7-18(8-6-17)21(24-13-3-2-4-14-24)15-23-16-22(26)19-9-11-20(12-10-19)25(27)28/h5-12,21,23H,2-4,13-16H2,1H3
InChIKeyGYXRUWUEYWAWMT-UHFFFAOYSA-N
XLogP3.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone
CID 110830116
1-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]ethanone
CID 110825336
1-(4-chlorophenyl)-2-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110825339
2-iodo-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 60622919
1-(4-methoxyphenyl)-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]ethanone
CID 110825707
N,N-diethyl-4-[2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]acetyl]benzenesulfonamide
CID 110827935
4-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951585
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 40782504
1-(4-methylphenyl)-2-[4-[1-(4-nitrophenyl)ethyl]piperazin-1-yl]ethanone;hydrochloride
CID 141035647
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
N-[(2S)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]adamantane-1-carboxamide
CID 35126632
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone (CID 110830131) is 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone is Cc1ccc(C(CNCC(=O)c2ccc([N+](=O)[O-])cc2)N2CCCCC2)cc1.
What is the InChIKey of 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
The InChIKey is GYXRUWUEYWAWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-17-5-7-18(8-6-17)21(24-13-3-2-4-14-24)15-23-16-22(26)19-9-11-20(12-10-19)25(27)28/h5-12,21,23H,2-4,13-16H2,1H3.
What are the key properties of 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone?
2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone has a molecular weight of 381.48 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylphenyl)-2-piperidin-1-ylethyl]amino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).