3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

C27H29BrN4O2 — CID 135909189

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C27H29BrN4O2/c28-24-11-12-25(33)23(19-24)20-29-30-26(34)13-14-31-15-17-32(18-16-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,33H,13-18H2,(H,30,34)/b29-20-
InChIKeyPMBUAMQZQGNRAA-BRPDVVIDSA-N
MW521.46 g/mol
LogP4.40
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide

3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135909189) has the molecular formula C27H29BrN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135909189
Molecular FormulaC27H29BrN4O2
Molecular Weight521.46 g/mol
Exact Mass520.15
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O
InChIInChI=1S/C27H29BrN4O2/c28-24-11-12-25(33)23(19-24)20-29-30-26(34)13-14-31-15-17-32(18-16-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,33H,13-18H2,(H,30,34)/b29-20-
InChIKeyPMBUAMQZQGNRAA-BRPDVVIDSA-N
XLogP4.40
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]propanamide
CID 6021675
3-(4-benzhydrylpiperazin-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 3393441
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-iodofuran-2-yl)methylideneamino]propanamide
CID 146025204
3-(4-benzhydrylpiperazin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3393438
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
3-(4-benzhydrylpiperazin-1-yl)-N-propan-2-ylpropanamide
CID 33177312
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135852632
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(1,2-diphenylindol-3-yl)methylideneamino]propanamide
CID 146025202
N-[(1S)-3-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 137127548
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
dibenzyl-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]azanium
CID 3680754
2-(4-benzhydrylpiperazin-1-yl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 4235260

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 135909189) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N/N=C\c1cc(Br)ccc1O.
What is the InChIKey of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is PMBUAMQZQGNRAA-BRPDVVIDSA-N. The full InChI is InChI=1S/C27H29BrN4O2/c28-24-11-12-25(33)23(19-24)20-29-30-26(34)13-14-31-15-17-32(18-16-31)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19-20,27,33H,13-18H2,(H,30,34)/b29-20-.
What are the key properties of 3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 521.46 g/mol, XLogP of 4.40, 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-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135909189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).