3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide

C27H30N4O3 — CID 135517166

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C27H30N4O3/c32-24-12-11-23(25(33)19-24)20-28-29-26(34)13-14-30-15-17-31(18-16-30)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,32-33H,13-18H2,(H,29,34)/b28-20+
InChIKeyMUTZDQVHBZCYEX-VFCFBJKWSA-N
MW458.56 g/mol
LogP3.35
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide (PubChem CID 135517166) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
PubChem CID135517166
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C27H30N4O3/c32-24-12-11-23(25(33)19-24)20-28-29-26(34)13-14-30-15-17-31(18-16-30)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,32-33H,13-18H2,(H,29,34)/b28-20+
InChIKeyMUTZDQVHBZCYEX-VFCFBJKWSA-N
XLogP3.35
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510243
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(4-hydroxybenzylidene)propanehydrazide
CID 135517167
4-(((4-Benzyl-1-piperazinyl)imino)methyl)-1,3-benzenediol
CID 135603178
2-(4-Benzyl-1-piperazinyl)-N'-(4-hydroxybenzylidene)acetohydrazide
CID 135558933
2-(4-(2-Chlorobenzyl)-1-piperazinyl)-N'-(2,4-dihydroxybenzylidene)acetohydrazide
CID 135810907
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide
CID 135541664
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
CID 135909189

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide (CID 135517166) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is MUTZDQVHBZCYEX-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-24-12-11-23(25(33)19-24)20-28-29-26(34)13-14-30-15-17-31(18-16-30)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,32-33H,13-18H2,(H,29,34)/b28-20+.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 458.56 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135517166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).