N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide

C20H24N4O4 — CID 17388057

IUPACN-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H24N4O4/c1-3-22-10-12-23(13-11-22)17-7-5-16(6-8-17)21-20(25)15-4-9-19(28-2)18(14-15)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyRTYDFBGBURHMMC-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.00
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide

N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 17388057) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID17388057
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C20H24N4O4/c1-3-22-10-12-23(13-11-22)17-7-5-16(6-8-17)21-20(25)15-4-9-19(28-2)18(14-15)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25)
InChIKeyRTYDFBGBURHMMC-UHFFFAOYSA-N
XLogP3.00
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 46817628
3-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 7340704
N-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 17092794
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2959388
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17318148
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
3-bromo-N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 21216627
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
3,4-dimethoxy-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]benzamide
CID 110288135
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide (CID 17388057) is N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is RTYDFBGBURHMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-22-10-12-23(13-11-22)17-7-5-16(6-8-17)21-20(25)15-4-9-19(28-2)18(14-15)24(26)27/h4-9,14H,3,10-13H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 384.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 17388057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).