N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide

C17H25N3O4 — CID 16895526

IUPACN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCOCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-13-11-15(3-4-16(13)20(22)23)17(21)18-12-14-5-7-19(8-6-14)9-10-24-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,18,21)
InChIKeySRBWHZYIKFYPFO-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.99
Rot. Bonds7

About N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide

N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide (PubChem CID 16895526) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
PubChem CID16895526
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
SMILESCOCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1
InChIInChI=1S/C17H25N3O4/c1-13-11-15(3-4-16(13)20(22)23)17(21)18-12-14-5-7-19(8-6-14)9-10-24-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,18,21)
InChIKeySRBWHZYIKFYPFO-UHFFFAOYSA-N
XLogP1.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.99
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

N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
N-[(3-hydroxycyclobutyl)methyl]-3-methyl-4-nitrobenzamide
CID 66004258
N-[(3-chlorocyclopentyl)methyl]-3-methyl-4-nitrobenzamide
CID 106126889
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
5-chloro-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-nitrobenzamide
CID 95330193
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 71880041
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methyl-4-nitrobenzamide
CID 84926786
3-methyl-4-nitro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447275
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
3,4,5-trimethoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895501
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide (CID 16895526) is N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide is COCCN1CCC(CNC(=O)c2ccc([N+](=O)[O-])c(C)c2)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide?
The InChIKey is SRBWHZYIKFYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-13-11-15(3-4-16(13)20(22)23)17(21)18-12-14-5-7-19(8-6-14)9-10-24-2/h3-4,11,14H,5-10,12H2,1-2H3,(H,18,21).
What are the key properties of N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide?
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide has a molecular weight of 335.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 16895526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).