N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide

C24H31N3O5 — CID 112790507

IUPACN-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C24H31N3O5/c1-16-10-17(2)14-26(13-16)21-9-7-18(11-22(21)27(29)30)24(28)25(3)15-19-6-8-20(31-4)12-23(19)32-5/h6-9,11-12,16-17H,10,13-15H2,1-5H3
InChIKeyBUBMLSLPQRRCRM-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.37
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide

N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide (PubChem CID 112790507) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
PubChem CID112790507
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C24H31N3O5/c1-16-10-17(2)14-26(13-16)21-9-7-18(11-22(21)27(29)30)24(28)25(3)15-19-6-8-20(31-4)12-23(19)32-5/h6-9,11-12,16-17H,10,13-15H2,1-5H3
InChIKeyBUBMLSLPQRRCRM-UHFFFAOYSA-N
XLogP4.37
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.37
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

(3S,5R)-1-(4-methoxy-2-nitrophenyl)-3,5-dimethylpiperidine
CID 99966439
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194
4-(3,5-dimethylpiperidin-1-yl)-N-[2-(methylamino)ethyl]-3-nitrobenzamide
CID 119503952
N-[(2,4-dimethoxyphenyl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 18111743
methyl 3-[[4-(3,5-dimethylpiperidin-1-yl)-3-nitrobenzoyl]amino]propanoate
CID 78773032
4-(azepan-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-nitrobenzamide
CID 25332950
N-[(2-ethoxyphenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55861020
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 98752248
N-[(2-methoxyphenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27824435
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide (CID 112790507) is N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide is COc1ccc(CN(C)C(=O)c2ccc(N3CC(C)CC(C)C3)c([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide?
The InChIKey is BUBMLSLPQRRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-16-10-17(2)14-26(13-16)21-9-7-18(11-22(21)27(29)30)24(28)25(3)15-19-6-8-20(31-4)12-23(19)32-5/h6-9,11-12,16-17H,10,13-15H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide?
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide has a molecular weight of 441.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 112790507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).