N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide

C19H21ClN4O3 — CID 1254434

IUPACN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-10-12-23(13-11-22)18-16(20)4-3-5-17(18)21-19(25)14-6-8-15(9-7-14)24(26)27/h3-9H,2,10-13H2,1H3,(H,21,25)
InChIKeyNRHZWEIOWPCRBP-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.64
Rot. Bonds5

About N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide

N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide (PubChem CID 1254434) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide
PubChem CID1254434
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC NameN-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide
SMILESCCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H21ClN4O3/c1-2-22-10-12-23(13-11-22)18-16(20)4-3-5-17(18)21-19(25)14-6-8-15(9-7-14)24(26)27/h3-9H,2,10-13H2,1H3,(H,21,25)
InChIKeyNRHZWEIOWPCRBP-UHFFFAOYSA-N
XLogP3.64
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide (CID 1254434) is N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide is CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
The InChIKey is NRHZWEIOWPCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-2-22-10-12-23(13-11-22)18-16(20)4-3-5-17(18)21-19(25)14-6-8-15(9-7-14)24(26)27/h3-9H,2,10-13H2,1H3,(H,21,25).
What are the key properties of N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide?
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide has a molecular weight of 388.86 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 1254434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).