1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride

C14H20ClN3O3 — CID 119562587

IUPAC1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
SMILESCNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-15-12-6-8-16(9-7-12)14(18)10-11-2-4-13(5-3-11)17(19)20;/h2-5,12,15H,6-10H2,1H3;1H
InChIKeyPMMHCLGEJXJZSI-UHFFFAOYSA-N
MW313.78 g/mol
LogP1.77
Rot. Bonds4

About 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride

1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride (PubChem CID 119562587) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
PubChem CID119562587
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride
SMILESCNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl
InChIInChI=1S/C14H19N3O3.ClH/c1-15-12-6-8-16(9-7-12)14(18)10-11-2-4-13(5-3-11)17(19)20;/h2-5,12,15H,6-10H2,1H3;1H
InChIKeyPMMHCLGEJXJZSI-UHFFFAOYSA-N
XLogP1.77
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.77
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-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636
2-(2-bromo-4-nitrophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561369
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119560534
2-(4-cyclopropylphenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 170984520
2-(4-nitrophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402554
2-(4-nitrophenyl)-1-piperidin-1-ylethanone
CID 3594276
1-(3-hydroxypyrrolidin-1-yl)-2-(4-nitrophenyl)ethanone
CID 62916916
4-nitro-N-[1-(2-phenylacetyl)piperidin-4-yl]benzenesulfonamide
CID 108564334
1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 126799978
2-[4-(difluoromethylsulfonyl)phenyl]-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119561309
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
1-(4-cyclohexylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone
CID 1247704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride (CID 119562587) is 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride is CNC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1.Cl.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
The InChIKey is PMMHCLGEJXJZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.ClH/c1-15-12-6-8-16(9-7-12)14(18)10-11-2-4-13(5-3-11)17(19)20;/h2-5,12,15H,6-10H2,1H3;1H.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride?
1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperidin-1-yl]-2-(4-nitrophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119562587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).