N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide

C25H31N5O5 — CID 2978884

IUPACN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C25H31N5O5/c1-18(2)25(32)29-11-9-27(10-12-29)23-6-4-3-5-21(23)26-24(31)20-17-19(30(33)34)7-8-22(20)28-13-15-35-16-14-28/h3-8,17-18H,9-16H2,1-2H3,(H,26,31)
InChIKeyKYYWGBVIPMRADD-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.99
Rot. Bonds6

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

N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 2978884) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
PubChem CID2978884
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C25H31N5O5/c1-18(2)25(32)29-11-9-27(10-12-29)23-6-4-3-5-21(23)26-24(31)20-17-19(30(33)34)7-8-22(20)28-13-15-35-16-14-28/h3-8,17-18H,9-16H2,1-2H3,(H,26,31)
InChIKeyKYYWGBVIPMRADD-UHFFFAOYSA-N
XLogP2.99
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.99
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

2-morpholin-4-yl-5-nitro-N-(2-nitrophenyl)benzamide
CID 3524695
N-[[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 43913817
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
N-[2-[(4-chlorobenzoyl)amino]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55750229
2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 17177067
2-morpholin-4-yl-5-nitro-N-(2-phenoxyphenyl)benzamide
CID 5037290
2-methyl-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220821
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23100233
N-(2,6-difluorophenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 51158852
N-(4-chloro-2-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 7408771
N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 55700716

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide (CID 2978884) is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The canonical SMILES for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide is CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
The InChIKey is KYYWGBVIPMRADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-18(2)25(32)29-11-9-27(10-12-29)23-6-4-3-5-21(23)26-24(31)20-17-19(30(33)34)7-8-22(20)28-13-15-35-16-14-28/h3-8,17-18H,9-16H2,1-2H3,(H,26,31).
What are the key properties of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide?
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 481.55 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 2978884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).