1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea

C19H31N3O3 — CID 121497179

IUPAC1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea
SMILESCCN1CCC(CCNC(=O)N[C@H](C)[C@@H](O)c2ccc(O)cc2)CC1
InChIInChI=1S/C19H31N3O3/c1-3-22-12-9-15(10-13-22)8-11-20-19(25)21-14(2)18(24)16-4-6-17(23)7-5-16/h4-7,14-15,18,23-24H,3,8-13H2,1-2H3,(H2,20,21,25)/t14-,18-/m1/s1
InChIKeyLJJRDDPNMOXFLU-RDTXWAMCSA-N
MW349.48 g/mol
LogP2.24
Rot. Bonds7

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea (PubChem CID 121497179) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea
PubChem CID121497179
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea
SMILESCCN1CCC(CCNC(=O)N[C@H](C)[C@@H](O)c2ccc(O)cc2)CC1
InChIInChI=1S/C19H31N3O3/c1-3-22-12-9-15(10-13-22)8-11-20-19(25)21-14(2)18(24)16-4-6-17(23)7-5-16/h4-7,14-15,18,23-24H,3,8-13H2,1-2H3,(H2,20,21,25)/t14-,18-/m1/s1
InChIKeyLJJRDDPNMOXFLU-RDTXWAMCSA-N
XLogP2.24
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea with MolForge

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Related Compounds

N-[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
CID 164636089
2-(1-ethylpiperidin-4-yl)-N-[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]acetamide
CID 97206459
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111508190
2-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]-2-phenylacetamide;dihydrochloride
CID 119885013
2-(1-ethylpiperidin-4-yl)ethylurea
CID 90844616
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 111508204
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[4-methyl-1-(1-phenylethyl)pyrazol-3-yl]urea
CID 119045598
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 111508183
2-(4-aminophenyl)-N-[2-(1-ethylpiperidin-4-yl)ethyl]acetamide
CID 119885020
1-(2-hydroxy-1-phenylethyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 110933484
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(1-propylpiperidin-4-yl)acetamide
CID 72872753
2-amino-N-[2-(1-ethylpiperidin-4-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119885023

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea?
The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea (CID 121497179) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea is CCN1CCC(CCNC(=O)N[C@H](C)[C@@H](O)c2ccc(O)cc2)CC1.
What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea?
The InChIKey is LJJRDDPNMOXFLU-RDTXWAMCSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-22-12-9-15(10-13-22)8-11-20-19(25)21-14(2)18(24)16-4-6-17(23)7-5-16/h4-7,14-15,18,23-24H,3,8-13H2,1-2H3,(H2,20,21,25)/t14-,18-/m1/s1.
What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea?
1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea has a molecular weight of 349.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]urea is sourced from PubChem (CID 121497179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).