1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea

C21H27N3O3 — CID 125164064

IUPAC1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
SMILESO=C(NC[C@@H](O)c1cccc(O)c1)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H27N3O3/c25-19-9-5-7-17(13-19)20(26)14-22-21(27)23-18-8-4-6-16(12-18)15-24-10-2-1-3-11-24/h4-9,12-13,20,25-26H,1-3,10-11,14-15H2,(H2,22,23,27)/t20-/m1/s1
InChIKeyUGDQPFYABVMDIK-HXUWFJFHSA-N
MW369.47 g/mol
LogP3.23
Rot. Bonds6

About 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea

1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea (PubChem CID 125164064) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
PubChem CID125164064
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
SMILESO=C(NC[C@@H](O)c1cccc(O)c1)Nc1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H27N3O3/c25-19-9-5-7-17(13-19)20(26)14-22-21(27)23-18-8-4-6-16(12-18)15-24-10-2-1-3-11-24/h4-9,12-13,20,25-26H,1-3,10-11,14-15H2,(H2,22,23,27)/t20-/m1/s1
InChIKeyUGDQPFYABVMDIK-HXUWFJFHSA-N
XLogP3.23
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-3-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]urea
CID 119060582
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(3-piperidin-1-ylphenyl)urea
CID 86837879
3-[1-hydroxy-2-[[2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethyl]phenol
CID 70357009
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 52797114
1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
CID 125439861
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
3-[3-(piperidin-1-ylmethyl)anilino]propane-1,2-diol
CID 168593426
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea (CID 125164064) is 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea is O=C(NC[C@@H](O)c1cccc(O)c1)Nc1cccc(CN2CCCCC2)c1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea?
The InChIKey is UGDQPFYABVMDIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19-9-5-7-17(13-19)20(26)14-22-21(27)23-18-8-4-6-16(12-18)15-24-10-2-1-3-11-24/h4-9,12-13,20,25-26H,1-3,10-11,14-15H2,(H2,22,23,27)/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea?
1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea has a molecular weight of 369.47 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 125164064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).