1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C23H29N3O5 — CID 40913085

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIInChI=1S/C23H29N3O5/c1-4-31-19-8-6-18(7-9-19)26-15-17(12-22(26)27)14-25-23(28)24-13-16-5-10-20(29-2)21(11-16)30-3/h5-11,17H,4,12-15H2,1-3H3,(H2,24,25,28)/t17-/m0/s1
InChIKeyMJIHMFNECGPQND-KRWDZBQOSA-N
MW427.50 g/mol
LogP2.95
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 40913085) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID40913085
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1
InChIInChI=1S/C23H29N3O5/c1-4-31-19-8-6-18(7-9-19)26-15-17(12-22(26)27)14-25-23(28)24-13-16-5-10-20(29-2)21(11-16)30-3/h5-11,17H,4,12-15H2,1-3H3,(H2,24,25,28)/t17-/m0/s1
InChIKeyMJIHMFNECGPQND-KRWDZBQOSA-N
XLogP2.95
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920106
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920051
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 16920268
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 16918577
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919044
2-(4-ethoxyphenoxy)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16918426
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
1-cyclohexyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40912999

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 40913085) is 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is CCOc1ccc(N2C[C@H](CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is MJIHMFNECGPQND-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-31-19-8-6-18(7-9-19)26-15-17(12-22(26)27)14-25-23(28)24-13-16-5-10-20(29-2)21(11-16)30-3/h5-11,17H,4,12-15H2,1-3H3,(H2,24,25,28)/t17-/m0/s1.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 427.50 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 40913085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).