2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride

C16H25ClN4O4 — CID 120887834

IUPAC2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2cc(C)cc([N+](=O)[O-])c2N)CCNCC1.Cl
InChIInChI=1S/C16H24N4O4.ClH/c1-11-7-12(14(17)13(8-11)20(22)23)15(21)19-9-16(10-24-2)3-5-18-6-4-16;/h7-8,18H,3-6,9-10,17H2,1-2H3,(H,19,21);1H
InChIKeyFSZDOXRAAGGOBF-UHFFFAOYSA-N
MW372.85 g/mol
LogP1.65
Rot. Bonds6

About 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride

2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride (PubChem CID 120887834) has the molecular formula C16H25ClN4O4 and a molecular weight of 372.85 g/mol. Its IUPAC name is 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
PubChem CID120887834
Molecular FormulaC16H25ClN4O4
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Name2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2cc(C)cc([N+](=O)[O-])c2N)CCNCC1.Cl
InChIInChI=1S/C16H24N4O4.ClH/c1-11-7-12(14(17)13(8-11)20(22)23)15(21)19-9-16(10-24-2)3-5-18-6-4-16;/h7-8,18H,3-6,9-10,17H2,1-2H3,(H,19,21);1H
InChIKeyFSZDOXRAAGGOBF-UHFFFAOYSA-N
XLogP1.65
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
CID 120889114
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 120889500
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892055
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 120887254
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzamide;hydrochloride
CID 120888347
3-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892059
4,5-dimethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzamide
CID 120891978
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032
2-bromo-4-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120891841
4-bromo-2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120890726

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride (CID 120887834) is 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride is COCC1(CNC(=O)c2cc(C)cc([N+](=O)[O-])c2N)CCNCC1.Cl.
What is the InChIKey of 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride?
The InChIKey is FSZDOXRAAGGOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4.ClH/c1-11-7-12(14(17)13(8-11)20(22)23)15(21)19-9-16(10-24-2)3-5-18-6-4-16;/h7-8,18H,3-6,9-10,17H2,1-2H3,(H,19,21);1H.
What are the key properties of 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride?
2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride has a molecular weight of 372.85 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120887834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).