1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C22H36N4O3 — CID 7546039

IUPAC1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N[C@H](C)CCCN(CC)CC)CC2=O)cc1
InChIInChI=1S/C22H36N4O3/c1-5-25(6-2)14-8-9-17(4)23-22(28)24-18-15-21(27)26(16-18)19-10-12-20(13-11-19)29-7-3/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,28)/t17-,18+/m1/s1
InChIKeyVGQMPLCMUPIGGQ-MSOLQXFVSA-N
MW404.56 g/mol
LogP3.00
Rot. Bonds11

About 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea

1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7546039) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7546039
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC Name1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N[C@H](C)CCCN(CC)CC)CC2=O)cc1
InChIInChI=1S/C22H36N4O3/c1-5-25(6-2)14-8-9-17(4)23-22(28)24-18-15-21(27)26(16-18)19-10-12-20(13-11-19)29-7-3/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,28)/t17-,18+/m1/s1
InChIKeyVGQMPLCMUPIGGQ-MSOLQXFVSA-N
XLogP3.00
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(diethylamino)pentan-2-yl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969867
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545865
[(4R)-4-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]-diethylazanium
CID 7546029
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543222
1-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-methylpropyl)urea
CID 7545857
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
2-chloro-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548875
2-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548879
diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium
CID 7545103
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7546039) is 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is CCOc1ccc(N2C[C@@H](NC(=O)N[C@H](C)CCCN(CC)CC)CC2=O)cc1.
What is the InChIKey of 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is VGQMPLCMUPIGGQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-5-25(6-2)14-8-9-17(4)23-22(28)24-18-15-21(27)26(16-18)19-10-12-20(13-11-19)29-7-3/h10-13,17-18H,5-9,14-16H2,1-4H3,(H2,23,24,28)/t17-,18+/m1/s1.
What are the key properties of 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 404.56 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7546039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).