1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone

C31H34Br2N4O3 — CID 66978982

IUPAC1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2(c3ccccc3OC(C)C)NC(c3ccc(Br)cc3)C(c3ccc(Br)cc3)N2)CC1
InChIInChI=1S/C31H34Br2N4O3/c1-20(2)40-27-7-5-4-6-26(27)31(30(39)37-18-16-36(17-19-37)21(3)38)34-28(22-8-12-24(32)13-9-22)29(35-31)23-10-14-25(33)15-11-23/h4-15,20,28-29,34-35H,16-19H2,1-3H3
InChIKeyDCQDGPMXRVAKMP-UHFFFAOYSA-N
MW670.45 g/mol
LogP5.52
Rot. Bonds6

About 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 66978982) has the molecular formula C31H34Br2N4O3 and a molecular weight of 670.45 g/mol. Its IUPAC name is 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID66978982
Molecular FormulaC31H34Br2N4O3
Molecular Weight670.45 g/mol
Exact Mass668.10
IUPAC Name1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2(c3ccccc3OC(C)C)NC(c3ccc(Br)cc3)C(c3ccc(Br)cc3)N2)CC1
InChIInChI=1S/C31H34Br2N4O3/c1-20(2)40-27-7-5-4-6-26(27)31(30(39)37-18-16-36(17-19-37)21(3)38)34-28(22-8-12-24(32)13-9-22)29(35-31)23-10-14-25(33)15-11-23/h4-15,20,28-29,34-35H,16-19H2,1-3H3
InChIKeyDCQDGPMXRVAKMP-UHFFFAOYSA-N
XLogP5.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone (CID 66978982) is 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2(c3ccccc3OC(C)C)NC(c3ccc(Br)cc3)C(c3ccc(Br)cc3)N2)CC1.
What is the InChIKey of 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is DCQDGPMXRVAKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Br2N4O3/c1-20(2)40-27-7-5-4-6-26(27)31(30(39)37-18-16-36(17-19-37)21(3)38)34-28(22-8-12-24(32)13-9-22)29(35-31)23-10-14-25(33)15-11-23/h4-15,20,28-29,34-35H,16-19H2,1-3H3.
What are the key properties of 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 670.45 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,5-bis(4-bromophenyl)-2-(2-propan-2-yloxyphenyl)imidazolidine-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 66978982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).