[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone

C14H19N3O4 — CID 154359204

IUPAC[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESCNc1c(OC)cc(C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-13-11(17(19)20)8-10(9-12(13)21-2)14(18)16-6-4-3-5-7-16/h8-9,15H,3-7H2,1-2H3
InChIKeyOUTDPCANLDNCRX-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.27
Rot. Bonds4

About [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone

[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone (PubChem CID 154359204) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
PubChem CID154359204
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone
SMILESCNc1c(OC)cc(C(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19N3O4/c1-15-13-11(17(19)20)8-10(9-12(13)21-2)14(18)16-6-4-3-5-7-16/h8-9,15H,3-7H2,1-2H3
InChIKeyOUTDPCANLDNCRX-UHFFFAOYSA-N
XLogP2.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
1-(3,4-dimethoxy-5-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349917
azepan-1-yl-[1-(4-methoxy-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 31611457
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
(3-chloro-4-hydrazinyl-5-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62237135
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
[1-[4-(2,2-dimethylpropylamino)-3-methoxy-5-nitrobenzoyl]piperidin-3-yl]carbamic acid
CID 139433921
azepan-1-yl-[2-(methylamino)-3-nitrophenyl]methanone
CID 115936404
[3-chloro-4-(methylamino)-5-nitrophenyl]-(3-methylpiperidin-1-yl)methanone
CID 62172221
1-(4-chloro-3-methoxy-5-nitrobenzoyl)piperidine-4-carboxamide
CID 156695356
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate
CID 130366774

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone (CID 154359204) is [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone is CNc1c(OC)cc(C(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone?
The InChIKey is OUTDPCANLDNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-15-13-11(17(19)20)8-10(9-12(13)21-2)14(18)16-6-4-3-5-7-16/h8-9,15H,3-7H2,1-2H3.
What are the key properties of [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone?
[3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone has a molecular weight of 293.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(methylamino)-5-nitrophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 154359204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).