(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

C24H33NO3 — CID 6681499

IUPAC(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)C(c2ccccc2)[C@H](O)CN2CCCCCCC2)cc1
InChIInChI=1S/C24H33NO3/c26-18-19-11-13-21(14-12-19)24(28)23(20-9-5-4-6-10-20)22(27)17-25-15-7-2-1-3-8-16-25/h4-6,9-14,22-24,26-28H,1-3,7-8,15-18H2/t22-,23?,24+/m1/s1
InChIKeyBFPMSEVCNOMVNU-BGTNVORWSA-N
MW383.53 g/mol
LogP3.62
Rot. Bonds7

About (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol

(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (PubChem CID 6681499) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
PubChem CID6681499
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
SMILESOCc1ccc([C@H](O)C(c2ccccc2)[C@H](O)CN2CCCCCCC2)cc1
InChIInChI=1S/C24H33NO3/c26-18-19-11-13-21(14-12-19)24(28)23(20-9-5-4-6-10-20)22(27)17-25-15-7-2-1-3-8-16-25/h4-6,9-14,22-24,26-28H,1-3,7-8,15-18H2/t22-,23?,24+/m1/s1
InChIKeyBFPMSEVCNOMVNU-BGTNVORWSA-N
XLogP3.62
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3S)-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681508
(1R,2S,3S)-4-(4,5-dichloroimidazol-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol
CID 6681506
(1S,3R)-1-[4-(hydroxymethyl)phenyl]-4-piperidin-1-ylbutane-1,3-diol
CID 6708402
(1S,2R)-3-(azepan-1-yl)-1-(4-bromophenyl)-2-phenylpropan-1-ol
CID 31196420
4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid
CID 4609935
(2R,3R)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
CID 94173528
(2S,3S)-3-hydroxy-3-phenyl-2-(pyrrolidin-1-ylmethyl)propanenitrile
CID 94173527
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 3102574
(1R,2R)-1-(4-methoxyphenyl)-2-phenyl-3-pyrrolidin-1-ylpropan-1-ol
CID 822969
[4-[di(piperidin-1-yl)methyl]phenyl]methanol
CID 76852408
(2S,3R)-3-(benzylamino)-4,4,4-trifluoro-1-piperidin-1-ylbutan-2-ol
CID 44541164

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The IUPAC name of (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol (CID 6681499) is (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol.
What is the SMILES notation for (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The canonical SMILES for (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is OCc1ccc([C@H](O)C(c2ccccc2)[C@H](O)CN2CCCCCCC2)cc1.
What is the InChIKey of (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
The InChIKey is BFPMSEVCNOMVNU-BGTNVORWSA-N. The full InChI is InChI=1S/C24H33NO3/c26-18-19-11-13-21(14-12-19)24(28)23(20-9-5-4-6-10-20)22(27)17-25-15-7-2-1-3-8-16-25/h4-6,9-14,22-24,26-28H,1-3,7-8,15-18H2/t22-,23?,24+/m1/s1.
What are the key properties of (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol?
(1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol has a molecular weight of 383.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-4-(azocan-1-yl)-1-[4-(hydroxymethyl)phenyl]-2-phenylbutane-1,3-diol is sourced from PubChem (CID 6681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).