N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide

C23H27ClN4O5 — CID 17066135

IUPACN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27ClN4O5/c1-4-33-21-8-5-16(13-20(21)28(31)32)22(29)25-18-14-17(24)6-7-19(18)26-9-11-27(12-10-26)23(30)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29)
InChIKeyOFPKOETWCOVHLI-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.20
Rot. Bonds7

About N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 17066135) has the molecular formula C23H27ClN4O5 and a molecular weight of 474.95 g/mol. Its IUPAC name is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
PubChem CID17066135
Molecular FormulaC23H27ClN4O5
Molecular Weight474.95 g/mol
Exact Mass474.17
IUPAC NameN-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H27ClN4O5/c1-4-33-21-8-5-16(13-20(21)28(31)32)22(29)25-18-14-17(24)6-7-19(18)26-9-11-27(12-10-26)23(30)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29)
InChIKeyOFPKOETWCOVHLI-UHFFFAOYSA-N
XLogP4.20
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-2-carboxamide
CID 17066078
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-yloxybenzamide
CID 17066104
3-bromo-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 2975568
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbenzamide
CID 17066106
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 17066085
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 40612524

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide (CID 17066135) is N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C(=O)C(C)C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is OFPKOETWCOVHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O5/c1-4-33-21-8-5-16(13-20(21)28(31)32)22(29)25-18-14-17(24)6-7-19(18)26-9-11-27(12-10-26)23(30)15(2)3/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,29).
What are the key properties of N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide?
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 474.95 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 17066135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).