N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

C22H23N3O4 — CID 6377749

IUPACN-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)24-21(27)19(11-7-10-16-8-5-4-6-9-16)23-20(26)17-12-14-18(15-13-17)25(28)29/h4-15H,1-3H3,(H,23,26)(H,24,27)/b10-7+,19-11+
InChIKeyKLJUMRRTURTMGG-JAXWBCMNSA-N
MW393.44 g/mol
LogP3.84
Rot. Bonds6

About N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide

N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (PubChem CID 6377749) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
PubChem CID6377749
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide
SMILESCC(C)(C)NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23N3O4/c1-22(2,3)24-21(27)19(11-7-10-16-8-5-4-6-9-16)23-20(26)17-12-14-18(15-13-17)25(28)29/h4-15H,1-3H3,(H,23,26)(H,24,27)/b10-7+,19-11+
InChIKeyKLJUMRRTURTMGG-JAXWBCMNSA-N
XLogP3.84
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide (CID 6377749) is N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is CC(C)(C)NC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
The InChIKey is KLJUMRRTURTMGG-JAXWBCMNSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-22(2,3)24-21(27)19(11-7-10-16-8-5-4-6-9-16)23-20(26)17-12-14-18(15-13-17)25(28)29/h4-15H,1-3H3,(H,23,26)(H,24,27)/b10-7+,19-11+.
What are the key properties of N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide?
N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide has a molecular weight of 393.44 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-1-(tert-butylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 6377749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).