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

C19H23N5O3 — CID 46817628

IUPAC4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H23N5O3/c1-2-22-9-11-23(12-10-22)16-6-4-15(5-7-16)21-19(25)14-3-8-17(20)18(13-14)24(26)27/h3-8,13H,2,9-12,20H2,1H3,(H,21,25)
InChIKeyJLIXTSYDJUOGCC-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.57
Rot. Bonds5

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

4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 46817628) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID46817628
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Name4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H23N5O3/c1-2-22-9-11-23(12-10-22)16-6-4-15(5-7-16)21-19(25)14-3-8-17(20)18(13-14)24(26)27/h3-8,13H,2,9-12,20H2,1H3,(H,21,25)
InChIKeyJLIXTSYDJUOGCC-UHFFFAOYSA-N
XLogP2.57
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17116424
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
4-amino-N-[4-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 115885265
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 60630970
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
4-amino-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-nitrobenzamide
CID 38402521
5-(4-ethylpiperazin-1-yl)-2-nitroaniline
CID 59845904
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 37043367

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 46817628) is 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide is CCN1CCN(c2ccc(NC(=O)c3ccc(N)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is JLIXTSYDJUOGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-2-22-9-11-23(12-10-22)16-6-4-15(5-7-16)21-19(25)14-3-8-17(20)18(13-14)24(26)27/h3-8,13H,2,9-12,20H2,1H3,(H,21,25).
What are the key properties of 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 369.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 46817628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).