N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

C21H23BrN4O5 — CID 50833014

IUPACN-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(=O)Nc3ccc(Br)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C21H23BrN4O5/c1-30-16-7-8-17(18(11-16)31-2)24-19(27)12-25-9-10-26(13-20(25)28)21(29)23-15-5-3-14(22)4-6-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyVVXREAPRPKZODZ-UHFFFAOYSA-N
MW491.34 g/mol
LogP2.78
Rot. Bonds6

About N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50833014) has the molecular formula C21H23BrN4O5 and a molecular weight of 491.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50833014
Molecular FormulaC21H23BrN4O5
Molecular Weight491.34 g/mol
Exact Mass490.09
IUPAC NameN-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(=O)Nc3ccc(Br)cc3)CC2=O)c(OC)c1
InChIInChI=1S/C21H23BrN4O5/c1-30-16-7-8-17(18(11-16)31-2)24-19(27)12-25-9-10-26(13-20(25)28)21(29)23-15-5-3-14(22)4-6-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyVVXREAPRPKZODZ-UHFFFAOYSA-N
XLogP2.78
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50833001
N-(2,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111322
N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 93072599
N-(4-fluorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831344
N-(4-bromophenyl)-4-[2-[butyl(methyl)amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832959
N-(2,4-dimethoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 18086226
N-(2,4-dimethoxyphenyl)-2-(2,3-dioxo-4-phenylpiperazin-1-yl)acetamide
CID 167997381
N-(4-bromophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832822
N-(2,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969570
4-(4-bromophenyl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 51143693
N-(4-fluoro-2-methoxyphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 78864389
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50833014) is N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is COc1ccc(NC(=O)CN2CCN(C(=O)Nc3ccc(Br)cc3)CC2=O)c(OC)c1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is VVXREAPRPKZODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O5/c1-30-16-7-8-17(18(11-16)31-2)24-19(27)12-25-9-10-26(13-20(25)28)21(29)23-15-5-3-14(22)4-6-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,29)(H,24,27).
What are the key properties of N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 491.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50833014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).