[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate

C18H29N5O4 — CID 70975415

IUPAC[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCCNc1nc(C)cc(N2CCCC(OC(=O)NC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O4/c1-6-19-16-15(23(25)26)14(10-12(2)20-16)22-9-7-8-13(11-22)27-17(24)21-18(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyGTHMOVIIYZDDBI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.22
Rot. Bonds5

About [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate

[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 70975415) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate
PubChem CID70975415
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate
SMILESCCNc1nc(C)cc(N2CCCC(OC(=O)NC(C)(C)C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H29N5O4/c1-6-19-16-15(23(25)26)14(10-12(2)20-16)22-9-7-8-13(11-22)27-17(24)21-18(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,19,20)(H,21,24)
InChIKeyGTHMOVIIYZDDBI-UHFFFAOYSA-N
XLogP3.22
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
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

[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174683157
tert-butyl N-[(3R)-1-[3-amino-2-(ethylamino)-6-methyl-4-pyridinyl]piperidin-3-yl]carbamate
CID 70975709
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 86673552
[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174794058
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231
[1-(3,3-dimethyl-2-oxo-1H-pyrrolo[3,2-b]pyridin-7-yl)piperidin-3-yl] N-tert-butylcarbamate
CID 70975667
[1-(3-methyl-2-oxo-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-3-yl] N-tert-butylcarbamate
CID 70975673
N-ethyl-6-(3-methoxypiperidin-1-yl)-5-nitropyridin-2-amine
CID 102971578
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
1-(2-methyl-8-nitroquinolin-4-yl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133436999
(1-methylpiperidin-3-yl) N-(2-methyl-4-nitrooxybutan-2-yl)carbamate
CID 67826950
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662

Frequently Asked Questions

What is the IUPAC name of [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate (CID 70975415) is [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate is CCNc1nc(C)cc(N2CCCC(OC(=O)NC(C)(C)C)C2)c1[N+](=O)[O-].
What is the InChIKey of [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate?
The InChIKey is GTHMOVIIYZDDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-6-19-16-15(23(25)26)14(10-12(2)20-16)22-9-7-8-13(11-22)27-17(24)21-18(3,4)5/h10,13H,6-9,11H2,1-5H3,(H,19,20)(H,21,24).
What are the key properties of [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate?
[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 379.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 70975415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).