4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

C23H29N3O4 — CID 55713951

IUPAC4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-3-30-22-11-10-18(13-21(22)26(28)29)23(27)24-14-19-8-4-5-9-20(19)16-25-12-6-7-17(2)15-25/h4-5,8-11,13,17H,3,6-7,12,14-16H2,1-2H3,(H,24,27)
InChIKeyXGDGICLWAWLOBS-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.16
Rot. Bonds8

About 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide

4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (PubChem CID 55713951) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
PubChem CID55713951
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N3O4/c1-3-30-22-11-10-18(13-21(22)26(28)29)23(27)24-14-19-8-4-5-9-20(19)16-25-12-6-7-17(2)15-25/h4-5,8-11,13,17H,3,6-7,12,14-16H2,1-2H3,(H,24,27)
InChIKeyXGDGICLWAWLOBS-UHFFFAOYSA-N
XLogP4.16
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.16
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

4-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzene-1,4-dicarboxamide
CID 60556119
4-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-nitrobenzamide
CID 60504525
N-[(2-methoxyphenyl)methyl]-4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7891915
3-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119845555
4-ethoxy-3-methoxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9143127
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-ethoxy-3-nitrobenzamide
CID 51953657
N-[(2-ethoxyphenyl)methyl]-4-methyl-3-nitrobenzamide
CID 53279519
N-[(2-methoxyphenyl)methyl]-4-[(3-methylpiperidin-1-yl)methyl]benzamide
CID 53283594
N-[[2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]-4-(methylsulfonylmethyl)benzamide
CID 51947396
4-ethoxy-3-nitro-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35614054
2,4-dimethyl-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 55714039
2,5-dichloro-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]thiophene-3-carboxamide
CID 55718125

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide (CID 55713951) is 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NCc2ccccc2CN2CCCC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is XGDGICLWAWLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-3-30-22-11-10-18(13-21(22)26(28)29)23(27)24-14-19-8-4-5-9-20(19)16-25-12-6-7-17(2)15-25/h4-5,8-11,13,17H,3,6-7,12,14-16H2,1-2H3,(H,24,27).
What are the key properties of 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide?
4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 411.50 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 55713951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).