N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide

C26H30N2O4 — CID 11247541

IUPACN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1
InChIInChI=1S/C26H30N2O4/c29-18-23-15-22(9-10-24(23)30)25(31)17-27-12-11-19-7-4-8-21(13-19)14-26(32)28-16-20-5-2-1-3-6-20/h1-10,13,15,25,27,29-31H,11-12,14,16-18H2,(H,28,32)/t25-/m0/s1
InChIKeyCWTXUHVXNNFEPT-VWLOTQADSA-N
MW434.54 g/mol
LogP2.61
Rot. Bonds11

About N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide

N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide (PubChem CID 11247541) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide
PubChem CID11247541
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC NameN-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1
InChIInChI=1S/C26H30N2O4/c29-18-23-15-22(9-10-24(23)30)25(31)17-27-12-11-19-7-4-8-21(13-19)14-26(32)28-16-20-5-2-1-3-6-20/h1-10,13,15,25,27,29-31H,11-12,14,16-18H2,(H,28,32)/t25-/m0/s1
InChIKeyCWTXUHVXNNFEPT-VWLOTQADSA-N
XLogP2.61
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorobenzyl)-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)phenyl)acetamide
CID 11214499
(R)-N-benzyl-2-(3-(2-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide
CID 11259765
N-adamantan-1-yl-2-(3-{(R)-2-[(R)-2-hydroxy-2-(4-hydroxy-3-hydroxymethyl-phenyl)-ethylamino]-propyl}-phenyl)-acetamide
CID 11420492
N-benzyl-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)propyl)phenyl)acetamide
CID 44425580
acetic acid;[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methylurea
CID 56658406
acetic acid;1-ethyl-3-[[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]methyl]urea
CID 56672268
N-(3-(3-((R)-3-(diisopropylamino)-1-phenylpropyl)-4-hydroxyphenyl)propyl)-2-(3-(2-((R)-2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)phenyl)ethylamino)-2-methylpropyl)phenyl)acetamide
CID 54580128
2-(3-((R)-2-((R)-2-(3,5-dihydroxyphenyl)-2-hydroxyethylamino)propyl)phenyl)-N-(3-(3-((R)-3-(diisopropylamino)-1-phenylpropyl)-4-hydroxyphenyl)propyl)acetamide
CID 54583092
2-Hydroxy-5-[1-hydroxy-2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzamide
CID 12814789
(S)-2-amino-N-((S)-2-((S)-1-amino-3-(3-tert-butyl-4-hydroxyphenyl)-1-oxopropan-2-ylamino)-2-oxo-1-phenylethyl)-3-phenylpropanamide
CID 44583284
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[2-[4-[(2-phenylethylamino)methyl]phenyl]ethylamino]ethyl]phenol
CID 57395043
3-(diethylaminomethyl)-4-hydroxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]benzamide
CID 71521401

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide (CID 11247541) is N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide is O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide?
The InChIKey is CWTXUHVXNNFEPT-VWLOTQADSA-N. The full InChI is InChI=1S/C26H30N2O4/c29-18-23-15-22(9-10-24(23)30)25(31)17-27-12-11-19-7-4-8-21(13-19)14-26(32)28-16-20-5-2-1-3-6-20/h1-10,13,15,25,27,29-31H,11-12,14,16-18H2,(H,28,32)/t25-/m0/s1.
What are the key properties of N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide?
N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.61, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 11247541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).