N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide

C19H20BrN5O3 — CID 50832973

IUPACN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCc1cccnc1
InChIInChI=1S/C19H20BrN5O3/c20-15-3-5-16(6-4-15)23-19(28)25-9-8-24(18(27)13-25)12-17(26)22-11-14-2-1-7-21-10-14/h1-7,10H,8-9,11-13H2,(H,22,26)(H,23,28)
InChIKeyUHVOFZNJEHPJCM-UHFFFAOYSA-N
MW446.31 g/mol
LogP1.84
Rot. Bonds5

About N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide

N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide (PubChem CID 50832973) has the molecular formula C19H20BrN5O3 and a molecular weight of 446.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide
PubChem CID50832973
Molecular FormulaC19H20BrN5O3
Molecular Weight446.31 g/mol
Exact Mass445.07
IUPAC NameN-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCc1cccnc1
InChIInChI=1S/C19H20BrN5O3/c20-15-3-5-16(6-4-15)23-19(28)25-9-8-24(18(27)13-25)12-17(26)22-11-14-2-1-7-21-10-14/h1-7,10H,8-9,11-13H2,(H,22,26)(H,23,28)
InChIKeyUHVOFZNJEHPJCM-UHFFFAOYSA-N
XLogP1.84
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide (CID 50832973) is N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCc1cccnc1.
What is the InChIKey of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide?
The InChIKey is UHVOFZNJEHPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O3/c20-15-3-5-16(6-4-15)23-19(28)25-9-8-24(18(27)13-25)12-17(26)22-11-14-2-1-7-21-10-14/h1-7,10H,8-9,11-13H2,(H,22,26)(H,23,28).
What are the key properties of N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide?
N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide has a molecular weight of 446.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 50832973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).