1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C17H25N3O5 — CID 7545984

IUPAC1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)NCC(OC)OC)CC2=O)cc1
InChIInChI=1S/C17H25N3O5/c1-4-25-14-7-5-13(6-8-14)20-11-12(9-15(20)21)19-17(22)18-10-16(23-2)24-3/h5-8,12,16H,4,9-11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyDONVPNIOAAEPDD-LBPRGKRZSA-N
MW351.40 g/mol
LogP1.11
Rot. Bonds8

About 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7545984) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7545984
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)NCC(OC)OC)CC2=O)cc1
InChIInChI=1S/C17H25N3O5/c1-4-25-14-7-5-13(6-8-14)20-11-12(9-15(20)21)19-17(22)18-10-16(23-2)24-3/h5-8,12,16H,4,9-11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1
InChIKeyDONVPNIOAAEPDD-LBPRGKRZSA-N
XLogP1.11
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7545857
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 43969973
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-(2,2-dimethoxyethyl)-3-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244411
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545865
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
CID 43970438
1-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 7546128
1-[(4-chlorophenyl)methyl]-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564309
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
1-ethyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244162

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7545984) is 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCOc1ccc(N2C[C@@H](NC(=O)NCC(OC)OC)CC2=O)cc1.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is DONVPNIOAAEPDD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-25-14-7-5-13(6-8-14)20-11-12(9-15(20)21)19-17(22)18-10-16(23-2)24-3/h5-8,12,16H,4,9-11H2,1-3H3,(H2,18,19,22)/t12-/m0/s1.
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 351.40 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7545984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).