3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

C27H30N4O2 — CID 135517167

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C27H30N4O2/c32-25-13-11-22(12-14-25)21-28-29-26(33)15-16-30-17-19-31(20-18-30)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,32H,15-20H2,(H,29,33)/b28-21+
InChIKeyBVEHLTHHROWVSN-SGWCAAJKSA-N
MW442.56 g/mol
LogP3.64
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135517167) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135517167
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C27H30N4O2/c32-25-13-11-22(12-14-25)21-28-29-26(33)15-16-30-17-19-31(20-18-30)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,32H,15-20H2,(H,29,33)/b28-21+
InChIKeyBVEHLTHHROWVSN-SGWCAAJKSA-N
XLogP3.64
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pac-1
CID 135421197
(E)-2-(4-benzylpiperazin-1-yl)-N'-(2-hydroxybenzylidene)acetohydrazide
CID 135501892
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
2-(4-benzylpiperazin-1-yl)-N-[(E)-[2-hydroxy-3,5-bis(prop-2-enyl)phenyl]methylideneamino]acetamide
CID 135875939
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875948
2-(1-benzylpiperidin-4-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135875957
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135520042
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135521584
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 136510232
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510243
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136934930

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide (CID 135517167) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is BVEHLTHHROWVSN-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H30N4O2/c32-25-13-11-22(12-14-25)21-28-29-26(33)15-16-30-17-19-31(20-18-30)27(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,27,32H,15-20H2,(H,29,33)/b28-21+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 442.56 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135517167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).