4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide

C29H34F2N2O5 — CID 67905894

IUPAC4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)COc1ccccc1F)CC(O)COc1ccccc1F
InChIInChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23?,24?/m1/s1
InChIKeySNKCXCDFSFASFA-QUVATAORSA-N
MW528.60 g/mol
LogP3.57
Rot. Bonds15

About 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide

4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (PubChem CID 67905894) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
PubChem CID67905894
Molecular FormulaC29H34F2N2O5
Molecular Weight528.60 g/mol
Exact Mass528.24
IUPAC Name4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide
SMILESC[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)COc1ccccc1F)CC(O)COc1ccccc1F
InChIInChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23?,24?/m1/s1
InChIKeySNKCXCDFSFASFA-QUVATAORSA-N
XLogP3.57
TPSA105.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-Isopropyl-N,N-bis(3-(4-(2-amino-2-oxoethyl)phenoxy)-2-hydroxyprop-1-yl)amine
CID 624265
Ro 8-4304
CID 9799515
N-(2-dibutylamino-ethyl)-N-[4''-(2-hydroxy-ethoxy)-biphenyl-4-ylmethyl]-4-pentyl-benzamide
CID 10120764
1-(2-{3-[4-(Diphenylmethyl)-1-piperazinyl]-2-hydroxypropoxy}phenyl)ethanone
CID 2967872
4-Fluoro-N-{2-[4-(2-hydroxy-3-phenoxy-propyl)-piperazin-1-yl]-2-phenyl-ethyl}-benzamide
CID 10435152
N-(2-{4-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-phenyl-ethyl)-4-trifluoromethyl-benzamide
CID 44304110
N-Benzyl-2-(4-fluoro-phenyl)-2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-acetamide
CID 44304132
4-Fluoro-N-(2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-phenyl-ethyl)-benzamide
CID 44304149
N-(2-{4-[2-Hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-phenyl-ethyl)-benzamide
CID 44304196
N-Benzyl-2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-(4-trifluoromethyl-phenyl)-acetamide
CID 44304366
N-Benzyl-2-{4-[2-hydroxy-3-(4-methoxy-phenoxy)-propyl]-piperazin-1-yl}-2-p-tolyl-acetamide
CID 44304368
1-(2-(2-Hydroxy-3-(2-methyl-1-phenylpropylamino)propoxy)phenyl)-3-phenylpropan-1-one
CID 44421029

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The IUPAC name of 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide (CID 67905894) is 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The canonical SMILES for 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is C[C@H](CCc1ccc(C(N)=O)cc1)N(CC(O)COc1ccccc1F)CC(O)COc1ccccc1F.
What is the InChIKey of 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
The InChIKey is SNKCXCDFSFASFA-QUVATAORSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-20(10-11-21-12-14-22(15-13-21)29(32)36)33(16-23(34)18-37-27-8-4-2-6-25(27)30)17-24(35)19-38-28-9-5-3-7-26(28)31/h2-9,12-15,20,23-24,34-35H,10-11,16-19H2,1H3,(H2,32,36)/t20-,23?,24?/m1/s1.
What are the key properties of 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide?
4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide has a molecular weight of 528.60 g/mol, XLogP of 3.57, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[bis[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butyl]benzamide is sourced from PubChem (CID 67905894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).