[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

C15H21N3O3 — CID 62172348

IUPAC[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCCC2C)c1
InChIInChI=1S/C15H21N3O3/c1-3-16-12-7-8-14(18(20)21)13(10-12)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3
InChIKeyXKVHSTXDBPEUNR-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.04
Rot. Bonds4

About [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone

[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 62172348) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID62172348
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCCC2C)c1
InChIInChI=1S/C15H21N3O3/c1-3-16-12-7-8-14(18(20)21)13(10-12)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3
InChIKeyXKVHSTXDBPEUNR-UHFFFAOYSA-N
XLogP3.04
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.04
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-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
2-azabicyclo[2.2.1]heptan-2-yl-[5-(ethylamino)-2-nitrophenyl]methanone
CID 62174045
(3,4-dihydroxypyrrolidin-1-yl)-[5-(ethylamino)-2-nitrophenyl]methanone
CID 106673753
5-(ethylamino)-2-nitro-N-piperidin-1-ylbenzamide
CID 83016700
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzamide
CID 62169978
[5-(ethylamino)-2-pyridinyl]-(2-methylazepan-1-yl)methanone
CID 104641464
5-(ethylamino)-N-(2-methylcyclopropyl)-2-nitrobenzamide
CID 62408662
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
(5-chloro-2-nitrophenyl)-(2-ethylazepan-1-yl)methanone
CID 115642385
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984

Frequently Asked Questions

What is the IUPAC name of [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone (CID 62172348) is [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is CCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCCC2C)c1.
What is the InChIKey of [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is XKVHSTXDBPEUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-16-12-7-8-14(18(20)21)13(10-12)15(19)17-9-5-4-6-11(17)2/h7-8,10-11,16H,3-6,9H2,1-2H3.
What are the key properties of [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone?
[5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 291.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(ethylamino)-2-nitrophenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 62172348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).