1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide

C16H22N4O5 — CID 3124720

IUPAC1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N4O5/c1-3-17(4-2)16(21)12-6-5-9-18(11-12)14-8-7-13(19(22)23)10-15(14)20(24)25/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyCZFGYVSIPBBSSB-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.59
Rot. Bonds6

About 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide

1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide (PubChem CID 3124720) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
PubChem CID3124720
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22N4O5/c1-3-17(4-2)16(21)12-6-5-9-18(11-12)14-8-7-13(19(22)23)10-15(14)20(24)25/h7-8,10,12H,3-6,9,11H2,1-2H3
InChIKeyCZFGYVSIPBBSSB-UHFFFAOYSA-N
XLogP2.59
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
(3R)-N,N-diethyl-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 40782800
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3332366
(3S)-1-[4-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 92697390
(3S)-N,N-diethyl-1-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperidine-3-carboxamide
CID 27002680
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
(3S)-N,N-diethyl-1-[2-[(4-morpholin-4-yl-3-piperidin-1-ylsulfonylphenyl)iminomethyl]-4-nitrophenyl]piperidine-3-carboxamide
CID 98070874
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide (CID 3124720) is 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is CZFGYVSIPBBSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-3-17(4-2)16(21)12-6-5-9-18(11-12)14-8-7-13(19(22)23)10-15(14)20(24)25/h7-8,10,12H,3-6,9,11H2,1-2H3.
What are the key properties of 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide?
1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 3124720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).