3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea

C18H29N3O2 — CID 126841266

IUPAC3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea
SMILESCCC(C)N(CCO)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H29N3O2/c1-3-15(2)21(11-12-22)18(23)19-17-9-10-20(14-17)13-16-7-5-4-6-8-16/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,23)
InChIKeyQAXODWBXCOHPKY-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.06
Rot. Bonds7

About 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea

3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea (PubChem CID 126841266) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea
PubChem CID126841266
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea
SMILESCCC(C)N(CCO)C(=O)NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C18H29N3O2/c1-3-15(2)21(11-12-22)18(23)19-17-9-10-20(14-17)13-16-7-5-4-6-8-16/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,23)
InChIKeyQAXODWBXCOHPKY-UHFFFAOYSA-N
XLogP2.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N-(1-benzylpiperidin-4-yl)-2-[ethyl(2-hydroxyethyl)amino]propanamide
CID 111431834
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
CID 83108275
2-amino-N-[(3R)-1-benzylpyrrolidin-3-yl]acetamide
CID 93027730
1-benzyl-N-pentan-3-ylpyrrolidin-3-amine
CID 43150638
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005
N-(1-benzylpyrrolidin-3-yl)-3-(ethylamino)propanamide
CID 62833579
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
N-(1-benzylpyrrolidin-3-yl)-3-[1-(2-hydroxyethyl)piperidin-4-yl]propanamide
CID 72937332
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea?
The IUPAC name of 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea (CID 126841266) is 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea?
The canonical SMILES for 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea is CCC(C)N(CCO)C(=O)NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea?
The InChIKey is QAXODWBXCOHPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-15(2)21(11-12-22)18(23)19-17-9-10-20(14-17)13-16-7-5-4-6-8-16/h4-8,15,17,22H,3,9-14H2,1-2H3,(H,19,23).
What are the key properties of 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea?
3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea has a molecular weight of 319.45 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpyrrolidin-3-yl)-1-butan-2-yl-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 126841266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).