N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide

C24H32N4O5 — CID 55633974

IUPACN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H32N4O5/c1-3-33-23-17-21(28(30)31)20(16-22(23)32-2)24(29)25-10-7-11-26-12-14-27(15-13-26)18-19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3,(H,25,29)
InChIKeyDQAULNTYOLZXJY-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.94
Rot. Bonds11

About N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide

N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 55633974) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID55633974
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C24H32N4O5/c1-3-33-23-17-21(28(30)31)20(16-22(23)32-2)24(29)25-10-7-11-26-12-14-27(15-13-26)18-19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3,(H,25,29)
InChIKeyDQAULNTYOLZXJY-UHFFFAOYSA-N
XLogP2.94
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-ethoxy-5-methoxy-2-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638800
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 30885156
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
N-[3-(4-benzylpiperazin-1-yl)propyl]-2-nitrobenzamide
CID 55634194
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
N-[4-(4-benzylpiperazin-1-yl)butyl]-2-nitro-5-(2,2,2-trifluoroethoxy)benzamide
CID 55933534
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 55633974) is N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is DQAULNTYOLZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-3-33-23-17-21(28(30)31)20(16-22(23)32-2)24(29)25-10-7-11-26-12-14-27(15-13-26)18-19-8-5-4-6-9-19/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3,(H,25,29).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 456.54 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 55633974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).