[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone

C14H19N3O3 — CID 10516798

IUPAC[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
SMILES[2H]C([2H])(CN)N1CCC(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c15-7-10-16-8-5-12(6-9-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10,15H2/i10D2
InChIKeyWPJPWWGJTFCROC-KBMKNGFXSA-N
MW279.34 g/mol
LogP1.45
Rot. Bonds5

About [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone

[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone (PubChem CID 10516798) has the molecular formula C14H19N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
PubChem CID10516798
Molecular FormulaC14H19N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone
SMILES[2H]C([2H])(CN)N1CCC(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O3/c15-7-10-16-8-5-12(6-9-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10,15H2/i10D2
InChIKeyWPJPWWGJTFCROC-KBMKNGFXSA-N
XLogP1.45
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-chlorophenyl)-[1-[2-[(4-nitrophenyl)methylamino]ethyl]piperidin-4-yl]methanone
CID 22322316
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4-nitrobenzamide
CID 22322246
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
[1-(2-aminoethyl)piperidin-4-yl]-phenylmethanone
CID 91529814
4-benzoyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134049478
[1,3-bis(4-nitrobenzoyl)-1,3-diazinan-5-yl]-(4-nitrophenyl)methanone
CID 4520790
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
N-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 19689834
N-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-N-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-4-nitrobenzamide
CID 139801554
azepan-1-yl-[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methanone
CID 55828744
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
2-[4-(dimethylamino)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 43797267

Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone (CID 10516798) is [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone is [2H]C([2H])(CN)N1CCC(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone?
The InChIKey is WPJPWWGJTFCROC-KBMKNGFXSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-7-10-16-8-5-12(6-9-16)14(18)11-1-3-13(4-2-11)17(19)20/h1-4,12H,5-10,15H2/i10D2.
What are the key properties of [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone?
[1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone has a molecular weight of 279.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-1,1-dideuterioethyl)piperidin-4-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 10516798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).