1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one

C20H28ClFN4O2 — CID 87049846

IUPAC1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one
SMILESCCCCN1CCN(C(=O)CN2CCN(Cc3ccc(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C20H28ClFN4O2/c1-2-3-6-23-7-9-24(10-8-23)19(27)15-26-12-11-25(20(26)28)14-16-4-5-17(22)13-18(16)21/h4-5,13H,2-3,6-12,14-15H2,1H3
InChIKeyPHBHFWRXPXXAGZ-UHFFFAOYSA-N
MW410.92 g/mol
LogP2.66
Rot. Bonds7

About 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one

1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one (PubChem CID 87049846) has the molecular formula C20H28ClFN4O2 and a molecular weight of 410.92 g/mol. Its IUPAC name is 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one
PubChem CID87049846
Molecular FormulaC20H28ClFN4O2
Molecular Weight410.92 g/mol
Exact Mass410.19
IUPAC Name1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one
SMILESCCCCN1CCN(C(=O)CN2CCN(Cc3ccc(F)cc3Cl)C2=O)CC1
InChIInChI=1S/C20H28ClFN4O2/c1-2-3-6-23-7-9-24(10-8-23)19(27)15-26-12-11-25(20(26)28)14-16-4-5-17(22)13-18(16)21/h4-5,13H,2-3,6-12,14-15H2,1H3
InChIKeyPHBHFWRXPXXAGZ-UHFFFAOYSA-N
XLogP2.66
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.92
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one?
The IUPAC name of 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one (CID 87049846) is 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one?
The canonical SMILES for 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one is CCCCN1CCN(C(=O)CN2CCN(Cc3ccc(F)cc3Cl)C2=O)CC1.
What is the InChIKey of 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one?
The InChIKey is PHBHFWRXPXXAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN4O2/c1-2-3-6-23-7-9-24(10-8-23)19(27)15-26-12-11-25(20(26)28)14-16-4-5-17(22)13-18(16)21/h4-5,13H,2-3,6-12,14-15H2,1H3.
What are the key properties of 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one?
1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one has a molecular weight of 410.92 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylpiperazin-1-yl)-2-oxoethyl]-3-[(2-chloro-4-fluorophenyl)methyl]imidazolidin-2-one is sourced from PubChem (CID 87049846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).