4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide

C28H34N2O4 — CID 67933175

IUPAC4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C28H34N2O4/c1-21(12-13-22-14-16-24(17-15-22)28(29)33)30(27(32)18-23-8-4-2-5-9-23)19-25(31)20-34-26-10-6-3-7-11-26/h2-11,14-17,21,25,27,31-32H,12-13,18-20H2,1H3,(H2,29,33)/t21-,25+,27-/m1/s1
InChIKeyMHBLJDUYYTXTFO-NKPLSRDGSA-N
MW462.59 g/mol
LogP3.41
Rot. Bonds13

About 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide

4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide (PubChem CID 67933175) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
PubChem CID67933175
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C28H34N2O4/c1-21(12-13-22-14-16-24(17-15-22)28(29)33)30(27(32)18-23-8-4-2-5-9-23)19-25(31)20-34-26-10-6-3-7-11-26/h2-11,14-17,21,25,27,31-32H,12-13,18-20H2,1H3,(H2,29,33)/t21-,25+,27-/m1/s1
InChIKeyMHBLJDUYYTXTFO-NKPLSRDGSA-N
XLogP3.41
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 67933222
(2S)-1-[[(2R)-1-[4-(2-hydroxyethoxy)phenyl]propan-2-yl]-[(1R)-1-hydroxy-2-phenylethyl]amino]-3-phenoxypropan-2-ol
CID 67933235
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
CID 19809079
[(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl] 2-phenoxybutanoate
CID 67933243
4-[(3R)-3-[[(2S)-2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide
CID 70495016
4-[(3R)-3-[[2-hydroxy-3-(3-hydroxyphenoxy)propyl]amino]butyl]benzamide;hydrochloride
CID 70496169
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
2-[4-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 59432769
4-(2-phenylethyl)benzamide
CID 23130460
N-butyl-4-[(3R)-3-[(2-hydroxy-3-phenoxypropyl)amino]butyl]benzamide
CID 67905497
4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
CID 67905505

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide?
The IUPAC name of 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide (CID 67933175) is 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide is C[C@H](CCc1ccc(C(N)=O)cc1)N(C[C@H](O)COc1ccccc1)[C@H](O)Cc1ccccc1.
What is the InChIKey of 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide?
The InChIKey is MHBLJDUYYTXTFO-NKPLSRDGSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-21(12-13-22-14-16-24(17-15-22)28(29)33)30(27(32)18-23-8-4-2-5-9-23)19-25(31)20-34-26-10-6-3-7-11-26/h2-11,14-17,21,25,27,31-32H,12-13,18-20H2,1H3,(H2,29,33)/t21-,25+,27-/m1/s1.
What are the key properties of 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide?
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide has a molecular weight of 462.59 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide is sourced from PubChem (CID 67933175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).