1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C22H28N4O3 — CID 7545497

IUPAC1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCCN(C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H28N4O3/c1-25(15-17-6-4-3-5-7-17)13-12-23-22(28)24-18-14-21(27)26(16-18)19-8-10-20(29-2)11-9-19/h3-11,18H,12-16H2,1-2H3,(H2,23,24,28)/t18-/m1/s1
InChIKeyGABNQQVMKAASCB-GOSISDBHSA-N
MW396.49 g/mol
LogP2.23
Rot. Bonds8

About 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7545497) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7545497
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1ccc(N2C[C@H](NC(=O)NCCN(C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H28N4O3/c1-25(15-17-6-4-3-5-7-17)13-12-23-22(28)24-18-14-21(27)26(16-18)19-8-10-20(29-2)11-9-19/h3-11,18H,12-16H2,1-2H3,(H2,23,24,28)/t18-/m1/s1
InChIKeyGABNQQVMKAASCB-GOSISDBHSA-N
XLogP2.23
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 7215297
1-[3-(dimethylamino)propyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545082
1-[2-(4-methoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564273
N-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43971002
1-ethyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244162
1-ethyl-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18572695
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxypropyl)urea
CID 7544981
1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 16801428
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
1-[2-(diethylamino)ethyl]-3-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513356
2-(4-methoxyphenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546938

Frequently Asked Questions

What is the IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7545497) is 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1ccc(N2C[C@H](NC(=O)NCCN(C)Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is GABNQQVMKAASCB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-25(15-17-6-4-3-5-7-17)13-12-23-22(28)24-18-14-21(27)26(16-18)19-8-10-20(29-2)11-9-19/h3-11,18H,12-16H2,1-2H3,(H2,23,24,28)/t18-/m1/s1.
What are the key properties of 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 396.49 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7545497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).