3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea

C21H28N4O — CID 126422640

IUPAC3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCN1CC[C@@H](NC(=O)N(CCc2ccccc2)Cc2cccnc2)C1
InChIInChI=1S/C21H28N4O/c1-2-24-13-11-20(17-24)23-21(26)25(16-19-9-6-12-22-15-19)14-10-18-7-4-3-5-8-18/h3-9,12,15,20H,2,10-11,13-14,16-17H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyXFBREMIOQDMZEF-HXUWFJFHSA-N
MW352.48 g/mol
LogP2.93
Rot. Bonds7

About 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea

3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 126422640) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID126422640
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCCN1CC[C@@H](NC(=O)N(CCc2ccccc2)Cc2cccnc2)C1
InChIInChI=1S/C21H28N4O/c1-2-24-13-11-20(17-24)23-21(26)25(16-19-9-6-12-22-15-19)14-10-18-7-4-3-5-8-18/h3-9,12,15,20H,2,10-11,13-14,16-17H2,1H3,(H,23,26)/t20-/m1/s1
InChIKeyXFBREMIOQDMZEF-HXUWFJFHSA-N
XLogP2.93
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpiperidin-3-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 121499552
3-[1-(1-methylpiperidin-4-yl)ethyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 122572025
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea
CID 131917921
3-cyclopropyl-1-[(2-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 47848242
1-benzyl-3-[1-(2-methylpropyl)piperidin-4-yl]-1-propylurea
CID 87003316
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
1-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[1-(2-phenylethyl)piperidin-4-yl]urea
CID 131945389
potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
CID 102336342
3-[(1-ethylpiperidin-4-yl)methyl]pyridine
CID 95821334
2-cyclopentyloxy-N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 60558468
1-(1-ethylpiperidin-4-yl)-3-pyridin-3-ylurea
CID 47014459
[(3R)-1-(3-phenylpropyl)pyrrolidin-3-yl]carbamic acid
CID 154457780

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea (CID 126422640) is 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea is CCN1CC[C@@H](NC(=O)N(CCc2ccccc2)Cc2cccnc2)C1.
What is the InChIKey of 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is XFBREMIOQDMZEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H28N4O/c1-2-24-13-11-20(17-24)23-21(26)25(16-19-9-6-12-22-15-19)14-10-18-7-4-3-5-8-18/h3-9,12,15,20H,2,10-11,13-14,16-17H2,1H3,(H,23,26)/t20-/m1/s1.
What are the key properties of 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea?
3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 352.48 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-ethylpyrrolidin-3-yl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 126422640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).