4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide

C24H31N3O4 — CID 55944327

IUPAC4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C24H31N3O4/c1-15-7-12-20(13-16(15)2)31-14-21(28)26-27-22(29)17(3)25-23(30)18-8-10-19(11-9-18)24(4,5)6/h7-13,17H,14H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)/t17-/m0/s1
InChIKeyHYUABKSRTSHFOK-KRWDZBQOSA-N
MW425.53 g/mol
LogP2.95
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 55944327) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID55944327
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESCc1ccc(OCC(=O)NNC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C24H31N3O4/c1-15-7-12-20(13-16(15)2)31-14-21(28)26-27-22(29)17(3)25-23(30)18-8-10-19(11-9-18)24(4,5)6/h7-13,17H,14H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)/t17-/m0/s1
InChIKeyHYUABKSRTSHFOK-KRWDZBQOSA-N
XLogP2.95
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.95
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-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 17428422
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
4-(difluoromethoxy)-N'-[2-(3,4-dimethylphenoxy)acetyl]benzohydrazide
CID 26846175
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-(3,4-dimethylphenoxy)propanehydrazide
CID 17169454
4-tert-butyl-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CID 2225637
N'-[2-(3,4-dimethylphenoxy)acetyl]-2,4-dimethylbenzohydrazide
CID 27569378
N-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 55545672
N'-[2-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
N'-(2-tert-butylsulfanylacetyl)-2-(3,4-dimethylphenoxy)acetohydrazide
CID 78771822
4-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43887543
N'-[2-(2-tert-butylphenoxy)acetyl]-2-(3,4-dimethylphenoxy)propanehydrazide
CID 17169459

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 55944327) is 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide is Cc1ccc(OCC(=O)NNC(=O)[C@H](C)NC(=O)c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is HYUABKSRTSHFOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-15-7-12-20(13-16(15)2)31-14-21(28)26-27-22(29)17(3)25-23(30)18-8-10-19(11-9-18)24(4,5)6/h7-13,17H,14H2,1-6H3,(H,25,30)(H,26,28)(H,27,29)/t17-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 425.53 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55944327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).