1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane

C23H33N3O2 — CID 159423751

IUPAC1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane
SMILESC.O=C(NCCc1ccccc1)NC[C@H](Cc1ccc(O)cc1)N1CCCC1
InChIInChI=1S/C22H29N3O2.CH4/c26-21-10-8-19(9-11-21)16-20(25-14-4-5-15-25)17-24-22(27)23-13-12-18-6-2-1-3-7-18;/h1-3,6-11,20,26H,4-5,12-17H2,(H2,23,24,27);1H4/t20-;/m0./s1
InChIKeyLQBSZKWLQSKPSX-BDQAORGHSA-N
MW383.54 g/mol
LogP3.58
Rot. Bonds8

About 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane

1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane (PubChem CID 159423751) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane.

Molecular Properties

Compound Name1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane
PubChem CID159423751
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC Name1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane
SMILESC.O=C(NCCc1ccccc1)NC[C@H](Cc1ccc(O)cc1)N1CCCC1
InChIInChI=1S/C22H29N3O2.CH4/c26-21-10-8-19(9-11-21)16-20(25-14-4-5-15-25)17-24-22(27)23-13-12-18-6-2-1-3-7-18;/h1-3,6-11,20,26H,4-5,12-17H2,(H2,23,24,27);1H4/t20-;/m0./s1
InChIKeyLQBSZKWLQSKPSX-BDQAORGHSA-N
XLogP3.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(3-phenyl-2-pyrrolidin-1-ylpropyl)urea
CID 110403915
methyl N-(3-phenyl-2-piperidin-1-ylpropyl)carbamate
CID 110403986
1-(2-morpholin-4-yl-3-phenylpropyl)-3-propylurea
CID 110403837
3-acetamido-N-(3-phenyl-2-piperidin-1-ylpropyl)propanamide
CID 110420824
N-(3-phenyl-2-piperidin-1-ylpropyl)cyclopropanecarboxamide
CID 110403968
N-(3-phenyl-2-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 110403885
1-(oxan-4-yl)-3-(3-phenyl-2-piperidin-1-ylpropyl)urea
CID 110611113
2-cyclopropyl-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)propanamide
CID 110611083
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 124846032
1-(3-amino-4-phenylbutyl)-3-[2-(3-hydroxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 155969371
3-fluoro-N-(3-phenyl-2-pyrrolidin-1-ylpropyl)benzamide
CID 110403888
1-[2-(4-fluorophenyl)ethyl]-3-[(2S)-3-(4-hydroxyphenyl)-2-methylpropyl]urea
CID 145230156

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane?
The IUPAC name of 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane (CID 159423751) is 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane.
What is the SMILES notation for 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane?
The canonical SMILES for 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane is C.O=C(NCCc1ccccc1)NC[C@H](Cc1ccc(O)cc1)N1CCCC1.
What is the InChIKey of 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane?
The InChIKey is LQBSZKWLQSKPSX-BDQAORGHSA-N. The full InChI is InChI=1S/C22H29N3O2.CH4/c26-21-10-8-19(9-11-21)16-20(25-14-4-5-15-25)17-24-22(27)23-13-12-18-6-2-1-3-7-18;/h1-3,6-11,20,26H,4-5,12-17H2,(H2,23,24,27);1H4/t20-;/m0./s1.
What are the key properties of 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane?
1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane has a molecular weight of 383.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-(4-hydroxyphenyl)-2-pyrrolidin-1-ylpropyl]-3-(2-phenylethyl)urea;methane is sourced from PubChem (CID 159423751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).