N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

C24H31N5O4 — CID 55335619

IUPACN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(C)c2)CC1
InChIInChI=1S/C24H31N5O4/c1-3-26-8-10-27(11-9-26)19-4-6-22(18(2)16-19)25-24(30)21-17-20(29(31)32)5-7-23(21)28-12-14-33-15-13-28/h4-7,16-17H,3,8-15H2,1-2H3,(H,25,30)
InChIKeyAZKSXQFFABFTNG-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.13
Rot. Bonds6

About N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide

N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 55335619) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID55335619
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(C)c2)CC1
InChIInChI=1S/C24H31N5O4/c1-3-26-8-10-27(11-9-26)19-4-6-22(18(2)16-19)25-24(30)21-17-20(29(31)32)5-7-23(21)28-12-14-33-15-13-28/h4-7,16-17H,3,8-15H2,1-2H3,(H,25,30)
InChIKeyAZKSXQFFABFTNG-UHFFFAOYSA-N
XLogP3.13
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 3909196
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821
2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
(E)-N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 34192807
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(4-bromo-3-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22777311
N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 28674491
N-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-yl-5-nitrobenzamide
CID 5298951

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 55335619) is N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is CCN1CCN(c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is AZKSXQFFABFTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-3-26-8-10-27(11-9-26)19-4-6-22(18(2)16-19)25-24(30)21-17-20(29(31)32)5-7-23(21)28-12-14-33-15-13-28/h4-7,16-17H,3,8-15H2,1-2H3,(H,25,30).
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 453.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 55335619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).