[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone

C16H23N3O3 — CID 119437346

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-3-12-7-8-13(10-15(12)19(21)22)16(20)18-9-5-4-6-14(18)11(2)17/h7-8,10-11,14H,3-6,9,17H2,1-2H3
InChIKeyIEPHABSSIQBKDQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.50
Rot. Bonds4

About [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone

[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone (PubChem CID 119437346) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
PubChem CID119437346
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-3-12-7-8-13(10-15(12)19(21)22)16(20)18-9-5-4-6-14(18)11(2)17/h7-8,10-11,14H,3-6,9,17H2,1-2H3
InChIKeyIEPHABSSIQBKDQ-UHFFFAOYSA-N
XLogP2.50
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
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

[2-(1-aminoethyl)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone;hydrochloride
CID 119436534
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
4-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119434625
[2-(1-aminoethyl)piperidin-1-yl]-(2-methyl-4-nitrophenyl)methanone
CID 63255057
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide;hydrochloride
CID 119436878
[2-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 63255158
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-bromo-4-nitrophenyl)ethanone
CID 119435716
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
CID 119436072
(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569319
[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone
CID 124569318

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone (CID 119437346) is [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone is CCc1ccc(C(=O)N2CCCCC2C(C)N)cc1[N+](=O)[O-].
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The InChIKey is IEPHABSSIQBKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-12-7-8-13(10-15(12)19(21)22)16(20)18-9-5-4-6-14(18)11(2)17/h7-8,10-11,14H,3-6,9,17H2,1-2H3.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone has a molecular weight of 305.38 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone is sourced from PubChem (CID 119437346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).