2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

C18H19ClN4O3 — CID 2965974

IUPAC2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeyWOGZFCMBPXJNFI-UHFFFAOYSA-N
MW374.83 g/mol
LogP3.25
Rot. Bonds4

About 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide

2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (PubChem CID 2965974) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
PubChem CID2965974
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
SMILESCN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeyWOGZFCMBPXJNFI-UHFFFAOYSA-N
XLogP3.25
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The IUPAC name of 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (CID 2965974) is 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
The InChIKey is WOGZFCMBPXJNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24).
What are the key properties of 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide?
2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide has a molecular weight of 374.83 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide is sourced from PubChem (CID 2965974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).