ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate

C15H21N3O4 — CID 22380652

IUPACethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O4/c1-3-22-15(19)17-9-7-12(8-10-17)16-14-11(2)5-4-6-13(14)18(20)21/h4-6,12,16H,3,7-10H2,1-2H3
InChIKeyBHSRWWOKMYWTDF-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.94
Rot. Bonds4

About ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate

ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate (PubChem CID 22380652) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
PubChem CID22380652
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O4/c1-3-22-15(19)17-9-7-12(8-10-17)16-14-11(2)5-4-6-13(14)18(20)21/h4-6,12,16H,3,7-10H2,1-2H3
InChIKeyBHSRWWOKMYWTDF-UHFFFAOYSA-N
XLogP2.94
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.94
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-methoxyphenyl)-1-[4-(2-methyl-6-nitroanilino)piperidin-1-yl]ethanone
CID 133447440
N-(2-methyl-6-nitrophenyl)-1-(2-methylpropyl)piperidin-4-amine
CID 75419291
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
N-(2-methyl-6-nitrophenyl)-1-phenylpyrrolidin-3-amine
CID 133292303
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
CID 66738744
ethyl 4-[(2,6-dimethylphenyl)methylamino]piperidine-1-carboxylate
CID 81318643
ethyl 4-[[6-[(2,6-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109194103
4-(2-ethyl-6-methylanilino)piperidine-1-carboxamide
CID 54862221
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate (CID 22380652) is ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(C)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate?
The InChIKey is BHSRWWOKMYWTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-22-15(19)17-9-7-12(8-10-17)16-14-11(2)5-4-6-13(14)18(20)21/h4-6,12,16H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate?
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 22380652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).