1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea

C20H24ClN5O3 — CID 53175062

IUPAC1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(OCC(=O)N2CCN(c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C20H24ClN5O3/c1-2-22-20(28)24-15-7-8-18(23-13-15)29-14-19(27)26-11-9-25(10-12-26)17-6-4-3-5-16(17)21/h3-8,13H,2,9-12,14H2,1H3,(H2,22,24,28)
InChIKeyPBZVFXSWJOZWNV-UHFFFAOYSA-N
MW417.90 g/mol
LogP2.60
Rot. Bonds6

About 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea

1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea (PubChem CID 53175062) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea
PubChem CID53175062
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(OCC(=O)N2CCN(c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C20H24ClN5O3/c1-2-22-20(28)24-15-7-8-18(23-13-15)29-14-19(27)26-11-9-25(10-12-26)17-6-4-3-5-16(17)21/h3-8,13H,2,9-12,14H2,1H3,(H2,22,24,28)
InChIKeyPBZVFXSWJOZWNV-UHFFFAOYSA-N
XLogP2.60
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea?
The IUPAC name of 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea (CID 53175062) is 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea.
What is the SMILES notation for 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea?
The canonical SMILES for 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea is CCNC(=O)Nc1ccc(OCC(=O)N2CCN(c3ccccc3Cl)CC2)nc1.
What is the InChIKey of 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea?
The InChIKey is PBZVFXSWJOZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-2-22-20(28)24-15-7-8-18(23-13-15)29-14-19(27)26-11-9-25(10-12-26)17-6-4-3-5-16(17)21/h3-8,13H,2,9-12,14H2,1H3,(H2,22,24,28).
What are the key properties of 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea?
1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea has a molecular weight of 417.90 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]-3-ethylurea is sourced from PubChem (CID 53175062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).