1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea

C22H29N5O3 — CID 53161376

IUPAC1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea
SMILESCCN1CCN(C(=O)Cn2c(C)ccc(NC(=O)Nc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C22H29N5O3/c1-4-25-11-13-26(14-12-25)20(28)15-27-17(3)7-10-19(21(27)29)24-22(30)23-18-8-5-16(2)6-9-18/h5-10H,4,11-15H2,1-3H3,(H2,23,24,30)
InChIKeyKXSKHCDVNJEKNO-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.27
Rot. Bonds5

About 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea

1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea (PubChem CID 53161376) has the molecular formula C22H29N5O3 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea
PubChem CID53161376
Molecular FormulaC22H29N5O3
Molecular Weight411.51 g/mol
Exact Mass411.23
IUPAC Name1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea
SMILESCCN1CCN(C(=O)Cn2c(C)ccc(NC(=O)Nc3ccc(C)cc3)c2=O)CC1
InChIInChI=1S/C22H29N5O3/c1-4-25-11-13-26(14-12-25)20(28)15-27-17(3)7-10-19(21(27)29)24-22(30)23-18-8-5-16(2)6-9-18/h5-10H,4,11-15H2,1-3H3,(H2,23,24,30)
InChIKeyKXSKHCDVNJEKNO-UHFFFAOYSA-N
XLogP2.27
TPSA86.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea (CID 53161376) is 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea is CCN1CCN(C(=O)Cn2c(C)ccc(NC(=O)Nc3ccc(C)cc3)c2=O)CC1.
What is the InChIKey of 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea?
The InChIKey is KXSKHCDVNJEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3/c1-4-25-11-13-26(14-12-25)20(28)15-27-17(3)7-10-19(21(27)29)24-22(30)23-18-8-5-16(2)6-9-18/h5-10H,4,11-15H2,1-3H3,(H2,23,24,30).
What are the key properties of 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea?
1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea has a molecular weight of 411.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 53161376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).