4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

C22H26ClN3O4 — CID 3286978

IUPAC4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-22(2,3)15-8-10-16(11-9-15)30-14-21(29)26-25-20(28)13-12-19(27)24-18-7-5-4-6-17(18)23/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyKPLABUSPNPOHSN-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.58
Rot. Bonds7

About 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide

4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (PubChem CID 3286978) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
PubChem CID3286978
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-22(2,3)15-8-10-16(11-9-15)30-14-21(29)26-25-20(28)13-12-19(27)24-18-7-5-4-6-17(18)23/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,29)
InChIKeyKPLABUSPNPOHSN-UHFFFAOYSA-N
XLogP3.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513816
[2-(2-chloroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856011
4-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 3394735
N-(3-chloro-2-methylphenyl)-4-oxo-4-[2-[2-(4-phenylphenoxy)acetyl]hydrazinyl]butanamide
CID 4512967
1-N',6-N'-bis[2-(4-tert-butylphenoxy)acetyl]hexanedihydrazide
CID 3322788
3-(4-tert-butylphenyl)-N-(2-chlorophenyl)propanamide
CID 19221189
4-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-N-(3-chloro-2-methylphenyl)-4-oxobutanamide
CID 4501866
2-(4-tert-butylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380157
N-(2-chlorophenyl)-4-[2-[4-(2-ethoxyethoxy)benzoyl]hydrazinyl]-4-oxobutanamide
CID 17112771
N-benzyl-4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 3975878
4-[2-[4-[[[4-(2-chloroanilino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
CID 5120993
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2-chlorophenyl)urea
CID 112972893

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The IUPAC name of 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide (CID 3286978) is 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The canonical SMILES for 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
The InChIKey is KPLABUSPNPOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-22(2,3)15-8-10-16(11-9-15)30-14-21(29)26-25-20(28)13-12-19(27)24-18-7-5-4-6-17(18)23/h4-11H,12-14H2,1-3H3,(H,24,27)(H,25,28)(H,26,29).
What are the key properties of 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide?
4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide has a molecular weight of 431.92 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-tert-butylphenoxy)acetyl]hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide is sourced from PubChem (CID 3286978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).