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

C15H21Cl2N3O4 — CID 120887351

IUPAC4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCNCC1.Cl
InChIInChI=1S/C15H20ClN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(16)8-13(12)19(21)22;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H
InChIKeyTZBQKJQQQUMIFT-UHFFFAOYSA-N
MW378.26 g/mol
LogP2.42
Rot. Bonds6

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

4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride (PubChem CID 120887351) has the molecular formula C15H21Cl2N3O4 and a molecular weight of 378.26 g/mol. Its IUPAC name is 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
PubChem CID120887351
Molecular FormulaC15H21Cl2N3O4
Molecular Weight378.26 g/mol
Exact Mass377.09
IUPAC Name4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride
SMILESCOCC1(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCNCC1.Cl
InChIInChI=1S/C15H20ClN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(16)8-13(12)19(21)22;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H
InChIKeyTZBQKJQQQUMIFT-UHFFFAOYSA-N
XLogP2.42
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 52.42
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-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide;hydrochloride
CID 120889114
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 114758174
2-amino-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-methyl-3-nitrobenzamide;hydrochloride
CID 120887834
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
3-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892059
3-methoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-4-nitrobenzamide
CID 120887254
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
5-chloro-2-cyclopentyloxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]benzamide;hydrochloride
CID 120889744
2-(5-chloro-2-methoxyphenyl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide;hydrochloride
CID 120891160
3-fluoro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892055
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-(4-nitrophenyl)acetamide;hydrochloride
CID 120888032
4-ethoxy-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-3-nitrobenzamide
CID 120887298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride (CID 120887351) is 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride is COCC1(CNC(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCNCC1.Cl.
What is the InChIKey of 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride?
The InChIKey is TZBQKJQQQUMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4.ClH/c1-23-10-15(4-6-17-7-5-15)9-18-14(20)12-3-2-11(16)8-13(12)19(21)22;/h2-3,8,17H,4-7,9-10H2,1H3,(H,18,20);1H.
What are the key properties of 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride?
4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride has a molecular weight of 378.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120887351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).