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

C14H20ClN3O3 — CID 119560462

IUPAC[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-4-3-5-12(13(10)17(19)20)14(18)16-8-6-11(15-2)7-9-16;/h3-5,11,15H,6-9H2,1-2H3;1H
InChIKeySAUYRLSWXAUKDP-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.15
Rot. Bonds3

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

[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride (PubChem CID 119560462) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
PubChem CID119560462
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
SMILESCNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-10-4-3-5-12(13(10)17(19)20)14(18)16-8-6-11(15-2)7-9-16;/h3-5,11,15H,6-9H2,1-2H3;1H
InChIKeySAUYRLSWXAUKDP-UHFFFAOYSA-N
XLogP2.15
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.15
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-(methylamino)pyrrolidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride
CID 119413694
methyl 1-(3-methyl-2-nitrobenzoyl)piperidine-4-carboxylate
CID 4997338
(2,3-dimethylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119560822
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299
[4-methyl-4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone
CID 115304475
(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
(4-amino-3-ethylpiperidin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 81450867
(3-methyl-2-nitrophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252177
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]acetonitrile
CID 62647342
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The IUPAC name of [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride (CID 119560462) is [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The canonical SMILES for [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride is CNC1CCN(C(=O)c2cccc(C)c2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
The InChIKey is SAUYRLSWXAUKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-10-4-3-5-12(13(10)17(19)20)14(18)16-8-6-11(15-2)7-9-16;/h3-5,11,15H,6-9H2,1-2H3;1H.
What are the key properties of [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride?
[4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride has a molecular weight of 313.79 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)piperidin-1-yl]-(3-methyl-2-nitrophenyl)methanone;hydrochloride is sourced from PubChem (CID 119560462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).