N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide

C20H19N5O5 — CID 25348923

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCN1C(=O)c2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2C1=O
InChIInChI=1S/C20H19N5O5/c1-22-18(26)16-7-2-13(12-17(16)19(22)27)21-20(28)24-10-8-23(9-11-24)14-3-5-15(6-4-14)25(29)30/h2-7,12H,8-11H2,1H3,(H,21,28)
InChIKeyXOTNOAJOBPTDQZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.17
Rot. Bonds3

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 25348923) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID25348923
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
SMILESCN1C(=O)c2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2C1=O
InChIInChI=1S/C20H19N5O5/c1-22-18(26)16-7-2-13(12-17(16)19(22)27)21-20(28)24-10-8-23(9-11-24)14-3-5-15(6-4-14)25(29)30/h2-7,12H,8-11H2,1H3,(H,21,28)
InChIKeyXOTNOAJOBPTDQZ-UHFFFAOYSA-N
XLogP2.17
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.17
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(2-methyl-1,3-dioxoisoindol-5-yl)morpholine-4-carboxamide
CID 24664341
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
4-(4-nitrophenyl)-N-(3-pyrrol-1-ylphenyl)piperazine-1-carboxamide
CID 56583638
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
CID 4536464
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
(E)-but-2-enedioic acid;N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 67663218
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47040005
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(2,3-dimethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3839304
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide (CID 25348923) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide is CN1C(=O)c2ccc(NC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is XOTNOAJOBPTDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-22-18(26)16-7-2-13(12-17(16)19(22)27)21-20(28)24-10-8-23(9-11-24)14-3-5-15(6-4-14)25(29)30/h2-7,12H,8-11H2,1H3,(H,21,28).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 25348923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).