1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

C21H25N3O3 — CID 7545606

IUPAC1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-3-27-19-11-9-18(10-12-19)24-15-17(13-20(24)25)22-21(26)23(2)14-16-7-5-4-6-8-16/h4-12,17H,3,13-15H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyCWSAVDZDNMZIPJ-KRWDZBQOSA-N
MW367.45 g/mol
LogP3.03
Rot. Bonds6

About 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea

1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (PubChem CID 7545606) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
PubChem CID7545606
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(C)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-3-27-19-11-9-18(10-12-19)24-15-17(13-20(24)25)22-21(26)23(2)14-16-7-5-4-6-8-16/h4-12,17H,3,13-15H2,1-2H3,(H,22,26)/t17-/m0/s1
InChIKeyCWSAVDZDNMZIPJ-KRWDZBQOSA-N
XLogP3.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 43969926
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7563275
2-(4-ethoxyphenoxy)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7546892
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
4-benzyl-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]piperidine-1-carboxamide
CID 7545728

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea (CID 7545606) is 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is CCOc1ccc(N2C[C@@H](NC(=O)N(C)Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
The InChIKey is CWSAVDZDNMZIPJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-3-27-19-11-9-18(10-12-19)24-15-17(13-20(24)25)22-21(26)23(2)14-16-7-5-4-6-8-16/h4-12,17H,3,13-15H2,1-2H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea?
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea has a molecular weight of 367.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea is sourced from PubChem (CID 7545606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).