3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea

C16H25N3O2 — CID 125437377

IUPAC3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESC[C@H](NC(=O)N(C)CCN1CCCC1)c1ccc(O)cc1
InChIInChI=1S/C16H25N3O2/c1-13(14-5-7-15(20)8-6-14)17-16(21)18(2)11-12-19-9-3-4-10-19/h5-8,13,20H,3-4,9-12H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyIAZVKXAHUCGDOF-ZDUSSCGKSA-N
MW291.39 g/mol
LogP2.19
Rot. Bonds5

About 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea

3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 125437377) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID125437377
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea
SMILESC[C@H](NC(=O)N(C)CCN1CCCC1)c1ccc(O)cc1
InChIInChI=1S/C16H25N3O2/c1-13(14-5-7-15(20)8-6-14)17-16(21)18(2)11-12-19-9-3-4-10-19/h5-8,13,20H,3-4,9-12H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyIAZVKXAHUCGDOF-ZDUSSCGKSA-N
XLogP2.19
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea (CID 125437377) is 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea is C[C@H](NC(=O)N(C)CCN1CCCC1)c1ccc(O)cc1.
What is the InChIKey of 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is IAZVKXAHUCGDOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(14-5-7-15(20)8-6-14)17-16(21)18(2)11-12-19-9-3-4-10-19/h5-8,13,20H,3-4,9-12H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea?
3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 291.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-hydroxyphenyl)ethyl]-1-methyl-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 125437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).