4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C21H25N3O4 — CID 7137633

IUPAC4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NN)ccc1O
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-8-6-14(7-9-15)19(26)23-16(20(27)24-22)11-13-5-10-17(25)18(12-13)28-4/h5-12,25H,22H2,1-4H3,(H,23,26)(H,24,27)/b16-11+
InChIKeyPODPQOFLUKPFBX-LFIBNONCSA-N
MW383.45 g/mol
LogP2.46
Rot. Bonds5

About 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 7137633) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID7137633
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NN)ccc1O
InChIInChI=1S/C21H25N3O4/c1-21(2,3)15-8-6-14(7-9-15)19(26)23-16(20(27)24-22)11-13-5-10-17(25)18(12-13)28-4/h5-12,25H,22H2,1-4H3,(H,23,26)(H,24,27)/b16-11+
InChIKeyPODPQOFLUKPFBX-LFIBNONCSA-N
XLogP2.46
TPSA113.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-chlorobenzoyl)amino]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 7137602
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663551
N-[(E)-1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 6062175
N-[1-(3,4-dimethoxyphenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 4299332
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497449
N-[1-(3,4-dimethoxyphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3841922
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1365829
3-[[(Z)-2-benzamido-3-(4-bromo-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057367
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 91469122
(4-hydroxy-3-methoxybenzoyl)carbamic acid
CID 140993168
methyl (E)-2-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 155172382

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 7137633) is 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccc(C(C)(C)C)cc2)C(=O)NN)ccc1O.
What is the InChIKey of 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PODPQOFLUKPFBX-LFIBNONCSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)15-8-6-14(7-9-15)19(26)23-16(20(27)24-22)11-13-5-10-17(25)18(12-13)28-4/h5-12,25H,22H2,1-4H3,(H,23,26)(H,24,27)/b16-11+.
What are the key properties of 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 383.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-3-hydrazinyl-1-(4-hydroxy-3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7137633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).