3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea

C16H22ClN3O2 — CID 16920179

IUPAC3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClN3O2/c1-3-19(4-2)16(22)18-10-12-9-15(21)20(11-12)14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyODXCJHUGIVIOTF-UHFFFAOYSA-N
MW323.82 g/mol
LogP2.74
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea

3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea (PubChem CID 16920179) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
PubChem CID16920179
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClN3O2/c1-3-19(4-2)16(22)18-10-12-9-15(21)20(11-12)14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22)
InChIKeyODXCJHUGIVIOTF-UHFFFAOYSA-N
XLogP2.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-diethyl-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920233
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 16918798
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16918926
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40896342
methyl 2-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]acetate
CID 10423122
1-(4-chlorophenyl)-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913146
1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920051
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
(Z)-N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-phenylprop-2-enamide
CID 16918871

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea?
The IUPAC name of 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea (CID 16920179) is 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea?
The canonical SMILES for 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea is CCN(CC)C(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea?
The InChIKey is ODXCJHUGIVIOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-19(4-2)16(22)18-10-12-9-15(21)20(11-12)14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,22).
What are the key properties of 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea?
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea has a molecular weight of 323.82 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea is sourced from PubChem (CID 16920179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).