2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide

C27H26N4O4 — CID 71951924

IUPAC2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N4O4/c1-20-24(8-5-9-25(20)31(34)35)27(33)28-22-11-13-23(14-12-22)29-16-18-30(19-17-29)26(32)15-10-21-6-3-2-4-7-21/h2-15H,16-19H2,1H3,(H,28,33)
InChIKeyUQVGVFNQPGYPPB-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.52
Rot. Bonds6

About 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide

2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 71951924) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID71951924
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
SMILESCc1c(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C27H26N4O4/c1-20-24(8-5-9-25(20)31(34)35)27(33)28-22-11-13-23(14-12-22)29-16-18-30(19-17-29)26(32)15-10-21-6-3-2-4-7-21/h2-15H,16-19H2,1H3,(H,28,33)
InChIKeyUQVGVFNQPGYPPB-UHFFFAOYSA-N
XLogP4.52
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-acetylpiperazin-1-yl)phenyl]-2-methyl-3-nitrobenzamide
CID 1372843
2-methyl-3-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960700
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1421551
5-(2-nitrophenyl)-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]furan-2-carboxamide
CID 17358253
2-methyl-3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358448
3-chloro-7-nitro-N-[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17358633
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
2-methyl-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196166
2-methyl-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110015
5-nitro-N-[[4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-2-pyrrolidin-1-ylbenzamide
CID 43914494
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide (CID 71951924) is 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide is Cc1c(C(=O)Nc2ccc(N3CCN(C(=O)C=Cc4ccccc4)CC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is UQVGVFNQPGYPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-20-24(8-5-9-25(20)31(34)35)27(33)28-22-11-13-23(14-12-22)29-16-18-30(19-17-29)26(32)15-10-21-6-3-2-4-7-21/h2-15H,16-19H2,1H3,(H,28,33).
What are the key properties of 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide?
2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 470.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 71951924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).