1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone

C16H23N3O3 — CID 133315116

IUPAC1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CCCN(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-12(20)14-6-7-15(16(9-14)19(21)22)18(3)11-13-5-4-8-17(2)10-13/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyPEVPJZVPUDNOGF-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone

1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone (PubChem CID 133315116) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
PubChem CID133315116
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone
SMILESCC(=O)c1ccc(N(C)CC2CCCN(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O3/c1-12(20)14-6-7-15(16(9-14)19(21)22)18(3)11-13-5-4-8-17(2)10-13/h6-7,9,13H,4-5,8,10-11H2,1-3H3
InChIKeyPEVPJZVPUDNOGF-UHFFFAOYSA-N
XLogP2.58
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-8-nitroisoquinolin-5-amine
CID 133315097
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133288147
N-methyl-4-[methyl-[(3S)-1-methylpiperidin-3-yl]amino]-3-nitrobenzamide
CID 95776951
1-[4-[(1-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
1-[4-[methyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43272207
1-[4-[methyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanone
CID 115967648
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
1-[4-[cyclopentyl(ethyl)amino]-3-nitrophenyl]ethanone
CID 43541256
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
1-[4-[furan-3-ylmethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 47357912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone?
The IUPAC name of 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone (CID 133315116) is 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone is CC(=O)c1ccc(N(C)CC2CCCN(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone?
The InChIKey is PEVPJZVPUDNOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12(20)14-6-7-15(16(9-14)19(21)22)18(3)11-13-5-4-8-17(2)10-13/h6-7,9,13H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone?
1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone has a molecular weight of 305.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-3-nitrophenyl]ethanone is sourced from PubChem (CID 133315116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).