N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide

C21H23ClN4O6 — CID 55813064

IUPACN-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1OC
InChIInChI=1S/C21H23ClN4O6/c1-3-32-18-11-16(26(29)30)15(10-17(18)31-2)21(28)25-8-6-13(7-9-25)20(27)24-19-5-4-14(22)12-23-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,27)
InChIKeyZPOYYBWRXLJBKV-UHFFFAOYSA-N
MW462.89 g/mol
LogP3.54
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide

N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide (PubChem CID 55813064) has the molecular formula C21H23ClN4O6 and a molecular weight of 462.89 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
PubChem CID55813064
Molecular FormulaC21H23ClN4O6
Molecular Weight462.89 g/mol
Exact Mass462.13
IUPAC NameN-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1OC
InChIInChI=1S/C21H23ClN4O6/c1-3-32-18-11-16(26(29)30)15(10-17(18)31-2)21(28)25-8-6-13(7-9-25)20(27)24-19-5-4-14(22)12-23-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,27)
InChIKeyZPOYYBWRXLJBKV-UHFFFAOYSA-N
XLogP3.54
TPSA123.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.54
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

N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
N-(5-chloro-2-pyridinyl)-1-(3-methoxy-1-methylpyrazole-4-carbonyl)piperidine-4-carboxamide
CID 166251824
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
N-(5-chloro-2-pyridinyl)-1-(4-cyclopentyloxy-3-methoxybenzoyl)piperidine-4-carboxamide
CID 55923905
azepan-1-yl-[1-(4,5-dimethoxy-2-nitrobenzoyl)piperidin-4-yl]methanone
CID 31610743
N-(5-chloro-2-pyridinyl)-1-[3-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxamide
CID 55931538
[4-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide (CID 55813064) is N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide is CCOc1cc([N+](=O)[O-])c(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)cc1OC.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide?
The InChIKey is ZPOYYBWRXLJBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O6/c1-3-32-18-11-16(26(29)30)15(10-17(18)31-2)21(28)25-8-6-13(7-9-25)20(27)24-19-5-4-14(22)12-23-19/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,27).
What are the key properties of N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide?
N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide has a molecular weight of 462.89 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55813064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).