3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide

C14H17Cl3N4O3 — CID 34314741

IUPAC3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C14H17Cl3N4O3/c1-19-5-7-20(8-6-19)13(14(15,16)17)18-12(22)10-3-2-4-11(9-10)21(23)24/h2-4,9,13H,5-8H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyQHOHDXPIYGQQQP-ZDUSSCGKSA-N
MW395.67 g/mol
LogP2.27
Rot. Bonds4

About 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide

3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 34314741) has the molecular formula C14H17Cl3N4O3 and a molecular weight of 395.67 g/mol. Its IUPAC name is 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
PubChem CID34314741
Molecular FormulaC14H17Cl3N4O3
Molecular Weight395.67 g/mol
Exact Mass394.04
IUPAC Name3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
SMILESCN1CCN([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)CC1
InChIInChI=1S/C14H17Cl3N4O3/c1-19-5-7-20(8-6-19)13(14(15,16)17)18-12(22)10-3-2-4-11(9-10)21(23)24/h2-4,9,13H,5-8H2,1H3,(H,18,22)/t13-/m0/s1
InChIKeyQHOHDXPIYGQQQP-ZDUSSCGKSA-N
XLogP2.27
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
CID 7430465
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
CID 27340054
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[phenyl(thiophen-2-yl)methyl]benzamide
CID 46449776
N-(2-methyl-1-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 46691946
3-chloro-N-(2,2,2-trichloro-1-morpholin-4-ylethyl)benzamide
CID 3092687
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
CID 3311482
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
3-nitro-N-[[(3-nitrobenzoyl)amino]-(3-nitrophenyl)methyl]benzamide
CID 3606641

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 34314741) is 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide is CN1CCN([C@H](NC(=O)c2cccc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)CC1.
What is the InChIKey of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is QHOHDXPIYGQQQP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17Cl3N4O3/c1-19-5-7-20(8-6-19)13(14(15,16)17)18-12(22)10-3-2-4-11(9-10)21(23)24/h2-4,9,13H,5-8H2,1H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide?
3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 395.67 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 34314741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).