ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate

C17H24N4O6 — CID 126616999

IUPACethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C(=O)N(C)OC)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O6/c1-4-27-17(23)20-9-7-13(8-10-20)18-14-11-12(16(22)19(2)26-3)5-6-15(14)21(24)25/h5-6,11,13,18H,4,7-10H2,1-3H3
InChIKeyHKAHXPJIJUVZCB-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.26
Rot. Bonds6

About ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate

ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate (PubChem CID 126616999) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
PubChem CID126616999
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Nameethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cc(C(=O)N(C)OC)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24N4O6/c1-4-27-17(23)20-9-7-13(8-10-20)18-14-11-12(16(22)19(2)26-3)5-6-15(14)21(24)25/h5-6,11,13,18H,4,7-10H2,1-3H3
InChIKeyHKAHXPJIJUVZCB-UHFFFAOYSA-N
XLogP2.26
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
4-(5-methyl-2-nitroanilino)piperidine-1-carboxamide
CID 115912396
3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
CID 82784640
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
3-[4-(4-ethylpiperazin-1-yl)anilino]-N-methoxy-N-methyl-4-nitrobenzamide
CID 89494145
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
CID 89075588
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate (CID 126616999) is ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(C(=O)N(C)OC)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate?
The InChIKey is HKAHXPJIJUVZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O6/c1-4-27-17(23)20-9-7-13(8-10-20)18-14-11-12(16(22)19(2)26-3)5-6-15(14)21(24)25/h5-6,11,13,18H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate?
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 126616999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).