2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride

C15H21BrClN3O4 — CID 120889114

IUPAC2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Br)CCNCC1.Cl
InChIInChI=1S/C15H20BrN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(19(21)22)8-13(12)16;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H
InChIKeyVIAPTERMSDYBIC-UHFFFAOYSA-N
MW422.71 g/mol
LogP2.53
Rot. Bonds6

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

2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride (PubChem CID 120889114) has the molecular formula C15H21BrClN3O4 and a molecular weight of 422.71 g/mol. Its IUPAC name is 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
PubChem CID120889114
Molecular FormulaC15H21BrClN3O4
Molecular Weight422.71 g/mol
Exact Mass421.04
IUPAC Name2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Br)CCNCC1.Cl
InChIInChI=1S/C15H20BrN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(19(21)22)8-13(12)16;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H
InChIKeyVIAPTERMSDYBIC-UHFFFAOYSA-N
XLogP2.53
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.71
LogP ≤ 52.53
H-Bond Donors ≤ 52
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

2-bromo-4-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120891841
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
CID 120887351
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 120888033
3-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892059
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892055
4-bromo-2-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120890726
2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
CID 120887834
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-methylbenzamide;hydrochloride
CID 120888347
3-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]naphthalene-1-carboxamide;hydrochloride
CID 120891725
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-methyl-1H-pyrrole-3-carboxamide;hydrochloride
CID 120889500
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 120887254

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride?
The IUPAC name of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride (CID 120889114) is 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride?
The canonical SMILES for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride is COCC1(CNC(=O)c2ccc([N+](=O)[O-])cc2Br)CCNCC1.Cl.
What is the InChIKey of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride?
The InChIKey is VIAPTERMSDYBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(19(21)22)8-13(12)16;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H.
What are the key properties of 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride?
2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride has a molecular weight of 422.71 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120889114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).