N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide

C17H23BrN4O3 — CID 93072599

IUPACN-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C17H23BrN4O3/c1-3-12(2)19-15(23)10-21-8-9-22(11-16(21)24)17(25)20-14-6-4-13(18)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,19,23)(H,20,25)/t12-/m0/s1
InChIKeyWXUOCQIVCQJRKT-LBPRGKRZSA-N
MW411.30 g/mol
LogP2.04
Rot. Bonds5

About N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide

N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 93072599) has the molecular formula C17H23BrN4O3 and a molecular weight of 411.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID93072599
Molecular FormulaC17H23BrN4O3
Molecular Weight411.30 g/mol
Exact Mass410.10
IUPAC NameN-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O
InChIInChI=1S/C17H23BrN4O3/c1-3-12(2)19-15(23)10-21-8-9-22(11-16(21)24)17(25)20-14-6-4-13(18)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,19,23)(H,20,25)/t12-/m0/s1
InChIKeyWXUOCQIVCQJRKT-LBPRGKRZSA-N
XLogP2.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 93072599) is N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O.
What is the InChIKey of N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is WXUOCQIVCQJRKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23BrN4O3/c1-3-12(2)19-15(23)10-21-8-9-22(11-16(21)24)17(25)20-14-6-4-13(18)5-7-14/h4-7,12H,3,8-11H2,1-2H3,(H,19,23)(H,20,25)/t12-/m0/s1.
What are the key properties of N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 411.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 93072599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).