3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide

C29H30N4O4 — CID 26523365

IUPAC3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C29H30N4O4/c34-27(15-16-32-17-19-33(20-18-32)22-9-3-1-4-10-22)30-31-29(35)28-25(21-36-23-11-5-2-6-12-23)24-13-7-8-14-26(24)37-28/h1-14H,15-21H2,(H,30,34)(H,31,35)
InChIKeyDTSIZTNQMUYGAP-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.99
Rot. Bonds8

About 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide

3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide (PubChem CID 26523365) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide
PubChem CID26523365
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide
SMILESO=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1oc2ccccc2c1COc1ccccc1
InChIInChI=1S/C29H30N4O4/c34-27(15-16-32-17-19-33(20-18-32)22-9-3-1-4-10-22)30-31-29(35)28-25(21-36-23-11-5-2-6-12-23)24-13-7-8-14-26(24)37-28/h1-14H,15-21H2,(H,30,34)(H,31,35)
InChIKeyDTSIZTNQMUYGAP-UHFFFAOYSA-N
XLogP3.99
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(phenoxymethyl)-N-(2-piperazin-1-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119445982
[3-(phenoxymethyl)-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 35809417
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 51187023
3-(phenoxymethyl)-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 7661645
N'-[3-(4-phenylpiperazin-1-yl)propanoyl]furan-2-carbohydrazide
CID 2677075
N'-[2-(4-acetylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7891748
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-(4-phenylpiperazin-1-yl)propanehydrazide
CID 7550980
(2S)-2-phenoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]propanehydrazide
CID 7551063
N-(3-acetamidophenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 7914455
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 26904052
3,5-dichloro-4-methoxy-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]benzohydrazide
CID 29354060
N-(4-methylsulfonylphenyl)-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 18775166

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide (CID 26523365) is 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide is O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)c1oc2ccccc2c1COc1ccccc1.
What is the InChIKey of 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is DTSIZTNQMUYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c34-27(15-16-32-17-19-33(20-18-32)22-9-3-1-4-10-22)30-31-29(35)28-25(21-36-23-11-5-2-6-12-23)24-13-7-8-14-26(24)37-28/h1-14H,15-21H2,(H,30,34)(H,31,35).
What are the key properties of 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide?
3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 498.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-N'-[3-(4-phenylpiperazin-1-yl)propanoyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 26523365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).