[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone

C15H21N3O3 — CID 115304475

IUPAC[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
SMILESCNC1(C)CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-11-5-4-6-12(13(11)18(20)21)14(19)17-9-7-15(2,16-3)8-10-17/h4-6,16H,7-10H2,1-3H3
InChIKeyQHTCSZBOOTXVNS-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.12
Rot. Bonds3

About [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone

[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone (PubChem CID 115304475) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
PubChem CID115304475
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
SMILESCNC1(C)CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O3/c1-11-5-4-6-12(13(11)18(20)21)14(19)17-9-7-15(2,16-3)8-10-17/h4-6,16H,7-10H2,1-3H3
InChIKeyQHTCSZBOOTXVNS-UHFFFAOYSA-N
XLogP2.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.12
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-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119560462
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
[3-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(2-bromo-5-nitrophenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304434
[4-methyl-4-(methylamino)piperidin-1-yl]-naphthalen-1-ylmethanone
CID 115304562
(3-amino-2-nitrophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115549321
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The IUPAC name of [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone (CID 115304475) is [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone.
What is the SMILES notation for [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The canonical SMILES for [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone is CNC1(C)CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.
What is the InChIKey of [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
The InChIKey is QHTCSZBOOTXVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-5-4-6-12(13(11)18(20)21)14(19)17-9-7-15(2,16-3)8-10-17/h4-6,16H,7-10H2,1-3H3.
What are the key properties of [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone?
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone has a molecular weight of 291.35 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone is sourced from PubChem (CID 115304475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).