N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide

C21H23N3O4 — CID 35801423

IUPACN-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H23N3O4/c1-14-10-15(2)12-19(11-14)28-13-21(27)24-23-20(26)9-6-17-4-7-18(8-5-17)22-16(3)25/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b9-6+
InChIKeyHBTLHCVAHTXJCY-RMKNXTFCSA-N
MW381.43 g/mol
LogP2.50
Rot. Bonds6

About N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 35801423) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID35801423
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NNC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C21H23N3O4/c1-14-10-15(2)12-19(11-14)28-13-21(27)24-23-20(26)9-6-17-4-7-18(8-5-17)22-16(3)25/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b9-6+
InChIKeyHBTLHCVAHTXJCY-RMKNXTFCSA-N
XLogP2.50
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 35801423) is N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)NNC(=O)COc2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is HBTLHCVAHTXJCY-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-10-15(2)12-19(11-14)28-13-21(27)24-23-20(26)9-6-17-4-7-18(8-5-17)22-16(3)25/h4-12H,13H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/b9-6+.
What are the key properties of N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 381.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[2-[2-(3,5-dimethylphenoxy)acetyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 35801423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).