N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide

C25H31N5O5 — CID 55369612

IUPACN-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C25H31N5O5/c1-18-4-3-5-19(2)24(18)26-23(31)17-27-8-10-29(11-9-27)25(32)21-16-20(30(33)34)6-7-22(21)28-12-14-35-15-13-28/h3-7,16H,8-15,17H2,1-2H3,(H,26,31)
InChIKeyVWCFZLMDFMCBBM-UHFFFAOYSA-N
MW481.55 g/mol
LogP2.44
Rot. Bonds6

About N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide (PubChem CID 55369612) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
PubChem CID55369612
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1
InChIInChI=1S/C25H31N5O5/c1-18-4-3-5-19(2)24(18)26-23(31)17-27-8-10-29(11-9-27)25(32)21-16-20(30(33)34)6-7-22(21)28-12-14-35-15-13-28/h3-7,16H,8-15,17H2,1-2H3,(H,26,31)
InChIKeyVWCFZLMDFMCBBM-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 9162549
[4-(4-methylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 44580260
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-(2,6-dimethylphenyl)-2-[4-[2-(4-nitrophenyl)acetyl]piperazin-1-yl]acetamide
CID 9021521
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 55475744
(4-methylpiperazin-4-ium-1-yl)-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 7413761
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]-morpholin-4-ylmethanone
CID 2920059
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 59793554
2-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850854
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide (CID 55369612) is N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide?
The InChIKey is VWCFZLMDFMCBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-18-4-3-5-19(2)24(18)26-23(31)17-27-8-10-29(11-9-27)25(32)21-16-20(30(33)34)6-7-22(21)28-12-14-35-15-13-28/h3-7,16H,8-15,17H2,1-2H3,(H,26,31).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide has a molecular weight of 481.55 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 55369612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).