N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C14H19BrN3O2+ — CID 8962649

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c1-10(11-2-4-12(15)5-3-11)17-14(20)9-18-7-6-16-13(19)8-18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,20)/p+1/t10-/m0/s1
InChIKeyQZMODISJLWLWEQ-JTQLQIEISA-O
MW341.23 g/mol
LogP-0.36
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 8962649) has the molecular formula C14H19BrN3O2+ and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID8962649
Molecular FormulaC14H19BrN3O2+
Molecular Weight341.23 g/mol
Exact Mass340.07
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCNC(=O)C1)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3O2/c1-10(11-2-4-12(15)5-3-11)17-14(20)9-18-7-6-16-13(19)8-18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,20)/p+1/t10-/m0/s1
InChIKeyQZMODISJLWLWEQ-JTQLQIEISA-O
XLogP-0.36
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9043003
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897051
methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 11929737
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899417
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
N-[(1S)-1,2-diphenylethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8709837
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8994254
(2R)-N-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 94215803
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 8962649) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is C[C@H](NC(=O)C[NH+]1CCNC(=O)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is QZMODISJLWLWEQ-JTQLQIEISA-O. The full InChI is InChI=1S/C14H18BrN3O2/c1-10(11-2-4-12(15)5-3-11)17-14(20)9-18-7-6-16-13(19)8-18/h2-5,10H,6-9H2,1H3,(H,16,19)(H,17,20)/p+1/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 341.23 g/mol, XLogP of -0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8962649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).