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

C27H29BrN4O2 — CID 135541664

IUPAC3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(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-ZTKZIYFRSA-N
MW521.46 g/mol
LogP4.40
Rot. Bonds8

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

3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135541664) has the molecular formula C27H29BrN4O2 and a molecular weight of 521.46 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135541664
Molecular FormulaC27H29BrN4O2
Molecular Weight521.46 g/mol
Exact Mass520.15
IUPAC Name3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(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-ZTKZIYFRSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 135541664) is 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is PMBUAMQZQGNRAA-ZTKZIYFRSA-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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide?
3-(4-benzhydrylpiperazin-1-yl)-N-[(E)-(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-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135541664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).