N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide

C25H33N5O4 — CID 4692200

IUPACN'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H33N5O4/c1-2-3-4-20-5-9-22(10-6-20)27-25(32)24(31)26-13-14-28-15-17-29(18-16-28)19-21-7-11-23(12-8-21)30(33)34/h5-12H,2-4,13-19H2,1H3,(H,26,31)(H,27,32)
InChIKeyHABZPJHNDIWXJQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP2.81
Rot. Bonds10

About N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide

N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide (PubChem CID 4692200) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
PubChem CID4692200
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC NameN'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESCCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C25H33N5O4/c1-2-3-4-20-5-9-22(10-6-20)27-25(32)24(31)26-13-14-28-15-17-29(18-16-28)19-21-7-11-23(12-8-21)30(33)34/h5-12H,2-4,13-19H2,1H3,(H,26,31)(H,27,32)
InChIKeyHABZPJHNDIWXJQ-UHFFFAOYSA-N
XLogP2.81
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide (CID 4692200) is N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide is CCCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The InChIKey is HABZPJHNDIWXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-3-4-20-5-9-22(10-6-20)27-25(32)24(31)26-13-14-28-15-17-29(18-16-28)19-21-7-11-23(12-8-21)30(33)34/h5-12H,2-4,13-19H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide has a molecular weight of 467.57 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 4692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).