[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea

C25H30N4O4 — CID 71158727

IUPAC[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
SMILESNC(=O)Nc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H30N4O4/c26-25(33)29-21-14-19(8-11-22(21)30)23(31)15-27-13-12-17-6-9-20(10-7-17)28-16-24(32)18-4-2-1-3-5-18/h1-11,14,23-24,27-28,30-32H,12-13,15-16H2,(H3,26,29,33)
InChIKeyLXLKNYJKYWYUMD-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.89
Rot. Bonds11

About [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea

[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea (PubChem CID 71158727) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea.

Molecular Properties

Compound Name[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
PubChem CID71158727
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea
SMILESNC(=O)Nc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O
InChIInChI=1S/C25H30N4O4/c26-25(33)29-21-14-19(8-11-22(21)30)23(31)15-27-13-12-17-6-9-20(10-7-17)28-16-24(32)18-4-2-1-3-5-18/h1-11,14,23-24,27-28,30-32H,12-13,15-16H2,(H3,26,29,33)
InChIKeyLXLKNYJKYWYUMD-UHFFFAOYSA-N
XLogP2.89
TPSA139.87 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 52.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
4-[(1R)-1-hydroxy-2-[2-[4-[[(2S)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10202462
4-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]-3-methylbenzene-1,2-diol
CID 69230233
N-[4-[2-[[2-(3-acetamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide
CID 46193587
N-[4-[2-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-pyridin-2-ylacetamide;hydrochloride
CID 46193701
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[2-(2-hydroxyphenyl)ethenylamino]phenyl]ethylamino]ethyl]benzamide
CID 174733346
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
2-[3-[2-[[(2R)-2-[3-(carbamoylamino)-4-hydroxyphenyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-(4-phenylbutyl)acetamide
CID 90963534
N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]pyridine-2-carboxamide;dihydrochloride
CID 18319731
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
2-(6-amino-2-pyridinyl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide;dihydrochloride
CID 18319828

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea?
The IUPAC name of [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea (CID 71158727) is [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea.
What is the SMILES notation for [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea?
The canonical SMILES for [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea is NC(=O)Nc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O.
What is the InChIKey of [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea?
The InChIKey is LXLKNYJKYWYUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c26-25(33)29-21-14-19(8-11-22(21)30)23(31)15-27-13-12-17-6-9-20(10-7-17)28-16-24(32)18-4-2-1-3-5-18/h1-11,14,23-24,27-28,30-32H,12-13,15-16H2,(H3,26,29,33).
What are the key properties of [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea?
[2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea has a molecular weight of 450.54 g/mol, XLogP of 2.89, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[1-hydroxy-2-[2-[4-[(2-hydroxy-2-phenylethyl)amino]phenyl]ethylamino]ethyl]phenyl]urea is sourced from PubChem (CID 71158727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).