(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone

C16H22N2O6 — CID 27669894

IUPAC(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H22N2O6/c1-10-5-7-17(8-6-10)16(19)11-9-12(22-2)14(23-3)15(24-4)13(11)18(20)21/h9-10H,5-8H2,1-4H3
InChIKeyMHWVRUONHIKPTA-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.49
Rot. Bonds5

About (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone

(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone (PubChem CID 27669894) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
PubChem CID27669894
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(C)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C16H22N2O6/c1-10-5-7-17(8-6-10)16(19)11-9-12(22-2)14(23-3)15(24-4)13(11)18(20)21/h9-10H,5-8H2,1-4H3
InChIKeyMHWVRUONHIKPTA-UHFFFAOYSA-N
XLogP2.49
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
N-pyridin-2-yl-1-(3,4,5-trimethoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 55808350
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 42572797
3,4,5-trimethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-nitrobenzamide
CID 56556324
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
(4-bromophenyl)-[2-(3,4,5-trimethoxy-2-nitrobenzoyl)pyrazolidin-1-yl]methanone
CID 5013409
3,4,5-trimethoxy-N-[2-(morpholine-4-carbonyl)phenyl]-2-nitrobenzamide
CID 55546101
3,4,5-trimethoxy-N-[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-2-nitrobenzamide
CID 94867137
(4-methylpiperidin-1-yl)-[1-(2,4,5-trimethoxybenzoyl)piperidin-4-yl]methanone
CID 55949816
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone (CID 27669894) is (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCC(C)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The InChIKey is MHWVRUONHIKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-10-5-7-17(8-6-10)16(19)11-9-12(22-2)14(23-3)15(24-4)13(11)18(20)21/h9-10H,5-8H2,1-4H3.
What are the key properties of (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone has a molecular weight of 338.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 27669894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).