3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

C22H25N3O3 — CID 646947

IUPAC3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C22H25N3O3/c1-2-16-8-9-20-18(12-16)13-19(21(27)24-20)15-25(10-11-26)22(28)23-14-17-6-4-3-5-7-17/h3-9,12-13,26H,2,10-11,14-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyQVPPFYCAVKBVQL-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.79
Rot. Bonds7

About 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea

3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (PubChem CID 646947) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
PubChem CID646947
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1
InChIInChI=1S/C22H25N3O3/c1-2-16-8-9-20-18(12-16)13-19(21(27)24-20)15-25(10-11-26)22(28)23-14-17-6-4-3-5-7-17/h3-9,12-13,26H,2,10-11,14-15H2,1H3,(H,23,28)(H,24,27)
InChIKeyQVPPFYCAVKBVQL-UHFFFAOYSA-N
XLogP2.79
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea (CID 646947) is 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is CCc1ccc2[nH]c(=O)c(CN(CCO)C(=O)NCc3ccccc3)cc2c1.
What is the InChIKey of 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
The InChIKey is QVPPFYCAVKBVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-2-16-8-9-20-18(12-16)13-19(21(27)24-20)15-25(10-11-26)22(28)23-14-17-6-4-3-5-7-17/h3-9,12-13,26H,2,10-11,14-15H2,1H3,(H,23,28)(H,24,27).
What are the key properties of 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea?
3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea has a molecular weight of 379.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 646947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).