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

C20H23ClN4O3 — CID 16889287

IUPAC4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
SMILESCN1CCN(c2ccc(CCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-23-10-12-24(13-11-23)17-5-2-15(3-6-17)8-9-22-20(26)16-4-7-18(21)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,22,26)
InChIKeyCOMHRIKEKVPQCK-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.97
Rot. Bonds6

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

4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide (PubChem CID 16889287) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
PubChem CID16889287
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide
SMILESCN1CCN(c2ccc(CCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H23ClN4O3/c1-23-10-12-24(13-11-23)17-5-2-15(3-6-17)8-9-22-20(26)16-4-7-18(21)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,22,26)
InChIKeyCOMHRIKEKVPQCK-UHFFFAOYSA-N
XLogP2.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

4-chloro-3-nitro-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzamide
CID 16889953
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
3,4-dichloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzamide
CID 16889710
3,4-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889269
4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-nitrobenzamide
CID 80685172
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]-3-nitrobenzamide
CID 41349933
4-bromo-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]benzamide
CID 16889266
2-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]-4-nitrobenzamide
CID 16889747
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide (CID 16889287) is 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide is CN1CCN(c2ccc(CCNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is COMHRIKEKVPQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-23-10-12-24(13-11-23)17-5-2-15(3-6-17)8-9-22-20(26)16-4-7-18(21)19(14-16)25(27)28/h2-7,14H,8-13H2,1H3,(H,22,26).
What are the key properties of 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide?
4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 402.88 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16889287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).