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

C16H23N3O3 — CID 119596338

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-3-12-6-7-13(9-15(12)19(21)22)16(20)18-8-4-5-14(10-18)11(2)17/h6-7,9,11,14H,3-5,8,10,17H2,1-2H3
InChIKeyCNIOYXKEQQOWLQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.36
Rot. Bonds4

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

[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone (PubChem CID 119596338) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
PubChem CID119596338
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
SMILESCCc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O3/c1-3-12-6-7-13(9-15(12)19(21)22)16(20)18-8-4-5-14(10-18)11(2)17/h6-7,9,11,14H,3-5,8,10,17H2,1-2H3
InChIKeyCNIOYXKEQQOWLQ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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

[3-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119594599
[3-(1-aminoethyl)piperidin-1-yl]-[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]methanone;hydrochloride
CID 119596427
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
[2-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119437346
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
4-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119592894
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone;hydrochloride
CID 119592640
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-5-nitrophenyl)methanone;hydrochloride
CID 119594735
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethylbenzamide
CID 119595760
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone (CID 119596338) is [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone is CCc1ccc(C(=O)N2CCCC(C(C)N)C2)cc1[N+](=O)[O-].
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
The InChIKey is CNIOYXKEQQOWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-12-6-7-13(9-15(12)19(21)22)16(20)18-8-4-5-14(10-18)11(2)17/h6-7,9,11,14H,3-5,8,10,17H2,1-2H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone has a molecular weight of 305.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone is sourced from PubChem (CID 119596338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).