N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

C19H22N4O4 — CID 2943337

IUPACN-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-21-8-10-22(11-9-21)18-7-6-15(23(25)26)13-17(18)19(24)20-14-4-3-5-16(12-14)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)
InChIKeyCUWVPDCPBIMKTB-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.61
Rot. Bonds5

About N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide

N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (PubChem CID 2943337) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
PubChem CID2943337
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
SMILESCOc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIInChI=1S/C19H22N4O4/c1-21-8-10-22(11-9-21)18-7-6-15(23(25)26)13-17(18)19(24)20-14-4-3-5-16(12-14)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)
InChIKeyCUWVPDCPBIMKTB-UHFFFAOYSA-N
XLogP2.61
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
2-chloro-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 2981763
N-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 2906813
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-[3-(methylcarbamoyl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 18084314
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-(3,4-dimethoxyphenyl)-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 26364765
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
N-(3-ethynylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 31036555
N-(4-methoxyphenyl)-2-morpholin-4-yl-5-[(4-nitrobenzoyl)amino]benzamide
CID 2973346

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (CID 2943337) is N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
The InChIKey is CUWVPDCPBIMKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21-8-10-22(11-9-21)18-7-6-15(23(25)26)13-17(18)19(24)20-14-4-3-5-16(12-14)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24).
What are the key properties of N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide?
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide has a molecular weight of 370.41 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide is sourced from PubChem (CID 2943337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).