tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate

C17H28N6O5 — CID 48934210

IUPACtert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N6O5/c1-17(2,3)28-16(25)19-8-7-18-14(24)12-6-5-9-22(10-12)15-13(23(26)27)20-11-21(15)4/h11-12H,5-10H2,1-4H3,(H,18,24)(H,19,25)
InChIKeyRYOOWEDUUKYZRA-UHFFFAOYSA-N
MW396.45 g/mol
LogP1.19
Rot. Bonds6

About tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 48934210) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID48934210
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Nametert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate
SMILESCn1cnc([N+](=O)[O-])c1N1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H28N6O5/c1-17(2,3)28-16(25)19-8-7-18-14(24)12-6-5-9-22(10-12)15-13(23(26)27)20-11-21(15)4/h11-12H,5-10H2,1-4H3,(H,18,24)(H,19,25)
InChIKeyRYOOWEDUUKYZRA-UHFFFAOYSA-N
XLogP1.19
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-3-carboxamide
CID 18125436
tert-butyl N-[2-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 94813303
tert-butyl N-[2-[[(3R)-1-ethylsulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 52508323
tert-butyl N-[2-[[1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 51129025
1-(3-methyl-5-nitroimidazol-4-yl)-N-phenylpiperidine-4-carboxamide
CID 18095914
tert-butyl N-[2-[1-(5-bromo-2-nitrophenyl)piperidin-3-yl]ethyl]carbamate
CID 68853923
tert-butyl N-[2-[[1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 49077996
3-ethyl-1-(3-methyl-5-nitroimidazol-4-yl)piperidin-4-amine
CID 81459609
tert-butyl N-[2-[[1-[2-oxo-2-(propylamino)ethyl]piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48944150
tert-butyl N-[2-[[(3R)-1-(2-methylfuran-3-carbonyl)piperidine-3-carbonyl]amino]ethyl]carbamate
CID 52511320
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
tert-butyl N-[2-[[1-[3-(methylcarbamoylamino)-3-oxopropyl]piperidine-3-carbonyl]amino]ethyl]carbamate
CID 48944041

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate (CID 48934210) is tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate is Cn1cnc([N+](=O)[O-])c1N1CCCC(C(=O)NCCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is RYOOWEDUUKYZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-17(2,3)28-16(25)19-8-7-18-14(24)12-6-5-9-22(10-12)15-13(23(26)27)20-11-21(15)4/h11-12H,5-10H2,1-4H3,(H,18,24)(H,19,25).
What are the key properties of tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 396.45 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3-methyl-5-nitroimidazol-4-yl)piperidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 48934210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).