1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone

C29H35NO5 — CID 19809079

IUPAC1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C29H35NO5/c1-22(17-24-13-15-25(16-14-24)23(2)31)30(18-26(32)20-34-28-9-5-3-6-10-28)19-27(33)21-35-29-11-7-4-8-12-29/h3-16,22,26-27,32-33H,17-21H2,1-2H3
InChIKeyDPFYBELOVDOHJY-UHFFFAOYSA-N
MW477.60 g/mol
LogP4.00
Rot. Bonds14

About 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone

1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone (PubChem CID 19809079) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
PubChem CID19809079
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Name1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1
InChIInChI=1S/C29H35NO5/c1-22(17-24-13-15-25(16-14-24)23(2)31)30(18-26(32)20-34-28-9-5-3-6-10-28)19-27(33)21-35-29-11-7-4-8-12-29/h3-16,22,26-27,32-33H,17-21H2,1-2H3
InChIKeyDPFYBELOVDOHJY-UHFFFAOYSA-N
XLogP4.00
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R)-2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]-2-methylbenzoic acid
CID 67905505
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid
CID 57149187
4-[(3R)-3-[[(2S)-2-hydroxy-3-phenoxypropyl]-[(1R)-1-hydroxy-2-phenylethyl]amino]butyl]benzamide
CID 67933175
ethyl 2-[4-[2-[[(2R)-2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933283
ethyl 2-[4-[(2R)-2-[[2-(2-benzofuran-1-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933285
ethyl 2-[4-[(2R)-2-[[2-(1-benzofuran-2-yl)-2-hydroxyethyl]-[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67933290
2-[2-[1-[4-(1-aminoethoxy)phenyl]propan-2-yl-(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 67933185
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
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
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone?
The IUPAC name of 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone (CID 19809079) is 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone is CC(=O)c1ccc(CC(C)N(CC(O)COc2ccccc2)CC(O)COc2ccccc2)cc1.
What is the InChIKey of 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone?
The InChIKey is DPFYBELOVDOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO5/c1-22(17-24-13-15-25(16-14-24)23(2)31)30(18-26(32)20-34-28-9-5-3-6-10-28)19-27(33)21-35-29-11-7-4-8-12-29/h3-16,22,26-27,32-33H,17-21H2,1-2H3.
What are the key properties of 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone?
1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone has a molecular weight of 477.60 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[bis(2-hydroxy-3-phenoxypropyl)amino]propyl]phenyl]ethanone is sourced from PubChem (CID 19809079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).