2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone

C21H25N3O4 — CID 133447440

IUPAC2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-8-18(24(26)27)21(15)22-17-10-12-23(13-11-17)20(25)14-16-7-3-4-9-19(16)28-2/h3-9,17,22H,10-14H2,1-2H3
InChIKeyCEAVXDKSJZURJI-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.56
Rot. Bonds6

About 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone

2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone (PubChem CID 133447440) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
PubChem CID133447440
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25N3O4/c1-15-6-5-8-18(24(26)27)21(15)22-17-10-12-23(13-11-17)20(25)14-16-7-3-4-9-19(16)28-2/h3-9,17,22H,10-14H2,1-2H3
InChIKeyCEAVXDKSJZURJI-UHFFFAOYSA-N
XLogP3.56
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.56
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

ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 76878728
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
2-(2-methoxyphenyl)-1-[4-[(3-methylquinoxalin-2-yl)amino]piperidin-1-yl]ethanone
CID 133447444
N-(2-methyl-6-nitrophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 75419291
(2S)-2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]propanamide
CID 119312121
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
2-(2,4-dimethoxyphenyl)-1-[4-(2-methylanilino)piperidin-1-yl]ethanone
CID 47093220
N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 52605797
2-(2-methoxyphenyl)-1-[4-[(5-phenyl-1,3-thiazol-2-yl)amino]piperidin-1-yl]ethanone
CID 133447415
2-amino-N-[1-[2-(2-methoxyphenyl)acetyl]piperidin-4-yl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120791121
1-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 133447400

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone (CID 133447440) is 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone is COc1ccccc1CC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone?
The InChIKey is CEAVXDKSJZURJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-6-5-8-18(24(26)27)21(15)22-17-10-12-23(13-11-17)20(25)14-16-7-3-4-9-19(16)28-2/h3-9,17,22H,10-14H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone is sourced from PubChem (CID 133447440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).