2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

C25H25BrN4O3 — CID 58462380

IUPAC2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccnc(Br)c1
InChIInChI=1S/C25H25BrN4O3/c26-23-16-20(10-11-27-23)25(32)28-17-24(31)30-14-12-29(13-15-30)21-6-8-22(9-7-21)33-18-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,32)
InChIKeyTUBNINDCZUUZKV-UHFFFAOYSA-N
MW509.40 g/mol
LogP3.50
Rot. Bonds7

About 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide

2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 58462380) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
PubChem CID58462380
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Name2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccnc(Br)c1
InChIInChI=1S/C25H25BrN4O3/c26-23-16-20(10-11-27-23)25(32)28-17-24(31)30-14-12-29(13-15-30)21-6-8-22(9-7-21)33-18-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,32)
InChIKeyTUBNINDCZUUZKV-UHFFFAOYSA-N
XLogP3.50
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 143955756
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 58462406
[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
CID 58462415
acetic acid;[3-[[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]carbamoyl]phenyl] acetate
CID 66886796
2-iodo-N-[2-oxo-2-[4-(5-phenylmethoxypyrimidin-2-yl)piperazin-1-yl]ethyl]pyridine-4-carboxamide
CID 53378312
4-fluoro-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;3-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide;4-(3-fluoroprop-1-ynyl)-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 160910536
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
2-chloro-1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethanone
CID 58117978
4-butoxy-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 7923150
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
4-phenylmethoxy-N-[4-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 166495125
2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
CID 103754007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide (CID 58462380) is 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is O=C(NCC(=O)N1CCN(c2ccc(OCc3ccccc3)cc2)CC1)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is TUBNINDCZUUZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c26-23-16-20(10-11-27-23)25(32)28-17-24(31)30-14-12-29(13-15-30)21-6-8-22(9-7-21)33-18-19-4-2-1-3-5-19/h1-11,16H,12-15,17-18H2,(H,28,32).
What are the key properties of 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide?
2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 509.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-oxo-2-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 58462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).