4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide

C20H22N2O2 — CID 923514

IUPAC4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)17-12-10-16(11-13-17)19(24)22-21-18(23)14-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,21,23)(H,22,24)/b14-9+
InChIKeySHBIKMVFOHACOS-NTEUORMPSA-N
MW322.41 g/mol
LogP3.46
Rot. Bonds3

About 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide

4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide (PubChem CID 923514) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
PubChem CID923514
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H22N2O2/c1-20(2,3)17-12-10-16(11-13-17)19(24)22-21-18(23)14-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,21,23)(H,22,24)/b14-9+
InChIKeySHBIKMVFOHACOS-NTEUORMPSA-N
XLogP3.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
4-phenylmethoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6234109
tert-butyl N-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]amino]carbamate
CID 123502017
3-chloro-N'-[(Z)-3-phenylprop-2-enoyl]benzohydrazide
CID 2166903
3-iodo-4-methoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6118091
1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
CID 3299354
(E)-N-(2-benzoylphenyl)-3-(4-tert-butylphenyl)prop-2-enamide
CID 99998171
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide (CID 923514) is 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide?
The InChIKey is SHBIKMVFOHACOS-NTEUORMPSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-20(2,3)17-12-10-16(11-13-17)19(24)22-21-18(23)14-9-15-7-5-4-6-8-15/h4-14H,1-3H3,(H,21,23)(H,22,24)/b14-9+.
What are the key properties of 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide?
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide has a molecular weight of 322.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide is sourced from PubChem (CID 923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).