N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide

C17H22ClN3O4 — CID 18587460

IUPACN-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide
SMILESCC(C)(C)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C17H22ClN3O4/c1-17(2,3)20(16(23)19-9-5-4-6-10-19)15(22)13-11-12(18)7-8-14(13)21(24)25/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFPECHFWRJYBBNM-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.09
Rot. Bonds2

About N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide

N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide (PubChem CID 18587460) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide
PubChem CID18587460
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC NameN-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide
SMILESCC(C)(C)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCCCC1
InChIInChI=1S/C17H22ClN3O4/c1-17(2,3)20(16(23)19-9-5-4-6-10-19)15(22)13-11-12(18)7-8-14(13)21(24)25/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyFPECHFWRJYBBNM-UHFFFAOYSA-N
XLogP4.09
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551
5-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 63965618
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(5-chloro-2-nitrophenyl)-(4-methylazepan-1-yl)methanone
CID 62045948
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
5-chloro-N-methyl-N-(1-methylpiperidin-3-yl)-2-nitrobenzamide
CID 62547833
N-butan-2-yl-5-chloro-N-ethyl-2-nitrobenzamide
CID 43274565
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide?
The IUPAC name of N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide (CID 18587460) is N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide is CC(C)(C)N(C(=O)c1cc(Cl)ccc1[N+](=O)[O-])C(=O)N1CCCCC1.
What is the InChIKey of N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide?
The InChIKey is FPECHFWRJYBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-17(2,3)20(16(23)19-9-5-4-6-10-19)15(22)13-11-12(18)7-8-14(13)21(24)25/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide?
N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide has a molecular weight of 367.83 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide is sourced from PubChem (CID 18587460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).