4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide

C22H26N4O4 — CID 127045570

IUPAC4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26N4O4/c1-22(2,3)20(27)24-13-14-25(19(15-24)16-7-5-4-6-8-16)21(28)23-17-9-11-18(12-10-17)26(29)30/h4-12,19H,13-15H2,1-3H3,(H,23,28)
InChIKeyCZBFJYFTCWQNFQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.06
Rot. Bonds3

About 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide

4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 127045570) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID127045570
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C22H26N4O4/c1-22(2,3)20(27)24-13-14-25(19(15-24)16-7-5-4-6-8-16)21(28)23-17-9-11-18(12-10-17)26(29)30/h4-12,19H,13-15H2,1-3H3,(H,23,28)
InChIKeyCZBFJYFTCWQNFQ-UHFFFAOYSA-N
XLogP4.06
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide (CID 127045570) is 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide is CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is CZBFJYFTCWQNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-22(2,3)20(27)24-13-14-25(19(15-24)16-7-5-4-6-8-16)21(28)23-17-9-11-18(12-10-17)26(29)30/h4-12,19H,13-15H2,1-3H3,(H,23,28).
What are the key properties of 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide?
4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-N-(4-nitrophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 127045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).