1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

C36H50N4O4 — CID 11342445

IUPAC1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)cc2CO)CC1
InChIInChI=1S/C36H50N4O4/c41-27-29-25-31(42)17-18-33(29)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)38-36(44)39-34-16-10-9-15-32(34)28-13-7-6-8-14-28/h6-10,13-18,25,30,35,37,41-43H,1-5,11-12,19-24,26-27H2,(H2,38,39,44)/t35-/m0/s1
InChIKeyULNIPNQUDVHEHD-DHUJRADRSA-N
MW602.82 g/mol
LogP6.19
Rot. Bonds17

About 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea

1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (PubChem CID 11342445) has the molecular formula C36H50N4O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
PubChem CID11342445
Molecular FormulaC36H50N4O4
Molecular Weight602.82 g/mol
Exact Mass602.38
IUPAC Name1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)cc2CO)CC1
InChIInChI=1S/C36H50N4O4/c41-27-29-25-31(42)17-18-33(29)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)38-36(44)39-34-16-10-9-15-32(34)28-13-7-6-8-14-28/h6-10,13-18,25,30,35,37,41-43H,1-5,11-12,19-24,26-27H2,(H2,38,39,44)/t35-/m0/s1
InChIKeyULNIPNQUDVHEHD-DHUJRADRSA-N
XLogP6.19
TPSA117.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 56.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[3-(octylamino)propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10226760
[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 172781887
1-[1-[4-(ethylamino)-2-hydroxybutyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10024565
1-[1-(2-hydroxybutyl)piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 20598464
1-(2-phenylphenyl)-3-[1-[3-(4-phenyl-4-propanoylpiperidin-1-yl)propyl]piperidin-4-yl]urea
CID 10280903
1-cyclopropyl-3-(2-phenylphenyl)urea
CID 47195783
[1-[9-[[2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66968051
1-cyclobutyl-3-(2-phenylphenyl)urea
CID 115617882
[1-[2-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10258934
1-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentyl]-3-(3-piperidin-1-ylpropyl)urea;(2-phenylphenyl)carbamic acid
CID 159886022
1-[1-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]piperidin-4-yl]-3-(2-phenylphenyl)urea
CID 10159533
N-[1-[2-hydroxy-3-[4-[(2-phenylphenyl)carbamoylamino]piperidin-1-yl]propyl]pyrrolidin-3-yl]-N-methylacetamide
CID 10117446

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The IUPAC name of 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea (CID 11342445) is 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is O=C(Nc1ccccc1-c1ccccc1)NC1CCN(CCCCCCCCCNC[C@H](O)c2ccc(O)cc2CO)CC1.
What is the InChIKey of 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
The InChIKey is ULNIPNQUDVHEHD-DHUJRADRSA-N. The full InChI is InChI=1S/C36H50N4O4/c41-27-29-25-31(42)17-18-33(29)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)38-36(44)39-34-16-10-9-15-32(34)28-13-7-6-8-14-28/h6-10,13-18,25,30,35,37,41-43H,1-5,11-12,19-24,26-27H2,(H2,38,39,44)/t35-/m0/s1.
What are the key properties of 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea?
1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea has a molecular weight of 602.82 g/mol, XLogP of 6.19, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-2-(hydroxymethyl)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-3-(2-phenylphenyl)urea is sourced from PubChem (CID 11342445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).