4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol

C26H31NO5 — CID 127046951

IUPAC4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m1/s1
InChIKeyPGSGTPNUOJTSEM-XMMPIXPASA-N
MW437.54 g/mol
LogP3.98
Rot. Bonds12

About 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol

4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol (PubChem CID 127046951) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
PubChem CID127046951
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol
SMILESCOc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1
InChIInChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m1/s1
InChIKeyPGSGTPNUOJTSEM-XMMPIXPASA-N
XLogP3.98
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,2-diol;hydrochloride
CID 53379898
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
4-[(1S)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]benzene-1,2-diol
CID 54547683
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546
(1R)-2-[2-(3-chloro-4-methoxyphenyl)ethylamino]-1-phenylethanol
CID 7319732
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]methanesulfonamide
CID 11317990
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
methyl 2-hydroxy-5-[(1R)-1-hydroxy-2-[4-(4-phenylbutoxy)butylamino]ethyl]benzoate
CID 124854558
2-[2-hydroxy-4-[(1R)-1-hydroxy-2-[3-(4-methoxyphenyl)propylamino]ethyl]phenoxy]-2-oxoacetic acid
CID 70049646
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
[3-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 4720119

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol (CID 127046951) is 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol is COc1cc(CCNC[C@@H](O)c2ccc(O)c(O)c2)ccc1OCCCc1ccccc1.
What is the InChIKey of 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
The InChIKey is PGSGTPNUOJTSEM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H31NO5/c1-31-26-16-20(9-12-25(26)32-15-5-8-19-6-3-2-4-7-19)13-14-27-18-24(30)21-10-11-22(28)23(29)17-21/h2-4,6-7,9-12,16-17,24,27-30H,5,8,13-15,18H2,1H3/t24-/m1/s1.
What are the key properties of 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol?
4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol has a molecular weight of 437.54 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-hydroxy-2-[2-[3-methoxy-4-(3-phenylpropoxy)phenyl]ethylamino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 127046951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).