2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

C18H20N4O4 — CID 28689148

IUPAC2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-26-17-5-3-2-4-14(17)18(23)20-13-6-7-15(16(12-13)22(24)25)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyNOHXBFUKSSYKKM-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.27
Rot. Bonds5

About 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide

2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (PubChem CID 28689148) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
PubChem CID28689148
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O4/c1-26-17-5-3-2-4-14(17)18(23)20-13-6-7-15(16(12-13)22(24)25)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23)
InChIKeyNOHXBFUKSSYKKM-UHFFFAOYSA-N
XLogP2.27
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-(2-nitrophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689240
2-chloro-4-nitro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689132
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
2-(4-methoxyphenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)acetamide
CID 28689238
2-chloro-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
N-(3-nitro-4-piperazin-1-ylphenyl)pyridine-3-carboxamide
CID 28689186
N-(3-nitro-4-piperazin-1-ylphenyl)-4-phenylmethoxybenzamide
CID 28689246
3,4-dichloro-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
CID 28689107
N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)-2-methoxybenzamide
CID 50881821
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-(3-amino-4-piperidin-1-ylphenyl)-2-methoxybenzamide
CID 91676435
2-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2965786

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The IUPAC name of 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide (CID 28689148) is 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide.
What is the SMILES notation for 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The canonical SMILES for 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is COc1ccccc1C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
The InChIKey is NOHXBFUKSSYKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-26-17-5-3-2-4-14(17)18(23)20-13-6-7-15(16(12-13)22(24)25)21-10-8-19-9-11-21/h2-7,12,19H,8-11H2,1H3,(H,20,23).
What are the key properties of 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide?
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide has a molecular weight of 356.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide is sourced from PubChem (CID 28689148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).