N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide

C19H22N4O5 — CID 175361506

IUPACN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2C2CNCCN2)cc1O
InChIInChI=1S/C19H22N4O5/c1-28-18-5-2-12(8-17(18)24)10-22-19(25)15-9-13(23(26)27)3-4-14(15)16-11-20-6-7-21-16/h2-5,8-9,16,20-21,24H,6-7,10-11H2,1H3,(H,22,25)
InChIKeyYTCANJULXAQURT-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.47
Rot. Bonds6

About N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide

N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide (PubChem CID 175361506) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide.

Molecular Properties

Compound NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide
PubChem CID175361506
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC NameN-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide
SMILESCOc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2C2CNCCN2)cc1O
InChIInChI=1S/C19H22N4O5/c1-28-18-5-2-12(8-17(18)24)10-22-19(25)15-9-13(23(26)27)3-4-14(15)16-11-20-6-7-21-16/h2-5,8-9,16,20-21,24H,6-7,10-11H2,1H3,(H,22,25)
InChIKeyYTCANJULXAQURT-UHFFFAOYSA-N
XLogP1.47
TPSA125.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(3-hydroxy-4-methoxyphenyl)methylamino]-N-methyl-5-nitrobenzamide
CID 86938923
5-acetamido-N-[(3-hydroxy-4-methoxyphenyl)methyl]-2-morpholin-2-ylbenzamide
CID 175361503
N-[(4-butoxy-3-methoxyphenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 39971109
2-methoxy-5-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464316
2-methoxy-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119537862
2-[acetamido(cyclohexyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-5-nitrobenzamide
CID 70077651
2-methoxy-5-nitro-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8546210
2-chloro-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-4-nitrobenzamide
CID 9193851
N-[2-(4-fluorophenyl)ethyl]-2-methoxy-5-nitrobenzamide
CID 9210501
N-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-[2-(2,2,2-trifluoroethyl)hydrazinyl]benzamide
CID 22467557
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
2-methoxy-5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]benzamide
CID 55855594

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide?
The IUPAC name of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide (CID 175361506) is N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide.
What is the SMILES notation for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide?
The canonical SMILES for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide is COc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2C2CNCCN2)cc1O.
What is the InChIKey of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide?
The InChIKey is YTCANJULXAQURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-28-18-5-2-12(8-17(18)24)10-22-19(25)15-9-13(23(26)27)3-4-14(15)16-11-20-6-7-21-16/h2-5,8-9,16,20-21,24H,6-7,10-11H2,1H3,(H,22,25).
What are the key properties of N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide?
N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide has a molecular weight of 386.41 g/mol, XLogP of 1.47, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-4-methoxyphenyl)methyl]-5-nitro-2-piperazin-2-ylbenzamide is sourced from PubChem (CID 175361506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).