2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide

C20H19Cl2N5O6 — CID 3752106

IUPAC2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H19Cl2N5O6/c21-17-11-13(26(30)31)1-3-15(17)19(28)23-5-6-24-7-9-25(10-8-24)20(29)16-4-2-14(27(32)33)12-18(16)22/h1-4,11-12H,5-10H2,(H,23,28)
InChIKeyHNRVBPNYZKEWOA-UHFFFAOYSA-N
MW496.31 g/mol
LogP3.00
Rot. Bonds7

About 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide

2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide (PubChem CID 3752106) has the molecular formula C20H19Cl2N5O6 and a molecular weight of 496.31 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
PubChem CID3752106
Molecular FormulaC20H19Cl2N5O6
Molecular Weight496.31 g/mol
Exact Mass495.07
IUPAC Name2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide
SMILESO=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H19Cl2N5O6/c21-17-11-13(26(30)31)1-3-15(17)19(28)23-5-6-24-7-9-25(10-8-24)20(29)16-4-2-14(27(32)33)12-18(16)22/h1-4,11-12H,5-10H2,(H,23,28)
InChIKeyHNRVBPNYZKEWOA-UHFFFAOYSA-N
XLogP3.00
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2-chloro-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-nitrobenzamide
CID 42224976
2-chloro-4-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 34841380
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 7936754
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide (CID 3752106) is 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide is O=C(NCCN1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
The InChIKey is HNRVBPNYZKEWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O6/c21-17-11-13(26(30)31)1-3-15(17)19(28)23-5-6-24-7-9-25(10-8-24)20(29)16-4-2-14(27(32)33)12-18(16)22/h1-4,11-12H,5-10H2,(H,23,28).
What are the key properties of 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide?
2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide has a molecular weight of 496.31 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 3752106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).