N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C29H31N3O4 — CID 6080574

IUPACN-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)23-14-11-20(12-15-23)19-30-32-28(34)25(31-27(33)21-9-7-6-8-10-21)17-22-13-16-24(35-4)18-26(22)36-5/h6-19H,1-5H3,(H,31,33)(H,32,34)/b25-17+,30-19-
InChIKeyMXCHCSGCSWAKDL-VIYYHGNJSA-N
MW485.58 g/mol
LogP4.92
Rot. Bonds8

About N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6080574) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6080574
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)c(OC)c1
InChIInChI=1S/C29H31N3O4/c1-29(2,3)23-14-11-20(12-15-23)19-30-32-28(34)25(31-27(33)21-9-7-6-8-10-21)17-22-13-16-24(35-4)18-26(22)36-5/h6-19H,1-5H3,(H,31,33)(H,32,34)/b25-17+,30-19-
InChIKeyMXCHCSGCSWAKDL-VIYYHGNJSA-N
XLogP4.92
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 12004681
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137206887
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129440983
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[1-(2,5-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-3-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 2866870
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
3-[[(Z)-2-benzamido-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057436

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 6080574) is N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)c(OC)c1.
What is the InChIKey of N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MXCHCSGCSWAKDL-VIYYHGNJSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-29(2,3)23-14-11-20(12-15-23)19-30-32-28(34)25(31-27(33)21-9-7-6-8-10-21)17-22-13-16-24(35-4)18-26(22)36-5/h6-19H,1-5H3,(H,31,33)(H,32,34)/b25-17+,30-19-.
What are the key properties of N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 485.58 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6080574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).