2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile

C26H29N3O2 — CID 30740953

IUPAC2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H29N3O2/c27-13-12-21-8-10-25(11-9-21)31-20-24(30)19-29-16-14-28(15-17-29)18-23-6-3-5-22-4-1-2-7-26(22)23/h1-11,24,30H,12,14-20H2/t24-/m0/s1
InChIKeyYOQVKXQZHDZXAL-DEOSSOPVSA-N
MW415.54 g/mol
LogP3.46
Rot. Bonds8

About 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile

2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile (PubChem CID 30740953) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
PubChem CID30740953
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H29N3O2/c27-13-12-21-8-10-25(11-9-21)31-20-24(30)19-29-16-14-28(15-17-29)18-23-6-3-5-22-4-1-2-7-26(22)23/h1-11,24,30H,12,14-20H2/t24-/m0/s1
InChIKeyYOQVKXQZHDZXAL-DEOSSOPVSA-N
XLogP3.46
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile
CID 30740949
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
CID 55382085
4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 32601948
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
2-[4-[(2S)-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 94172251
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
4-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 42931764
1-(4-methoxyphenoxy)-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 12902639
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile (CID 30740953) is 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile is N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile?
The InChIKey is YOQVKXQZHDZXAL-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N3O2/c27-13-12-21-8-10-25(11-9-21)31-20-24(30)19-29-16-14-28(15-17-29)18-23-6-3-5-22-4-1-2-7-26(22)23/h1-11,24,30H,12,14-20H2/t24-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile?
2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile has a molecular weight of 415.54 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-hydroxy-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propoxy]phenyl]acetonitrile is sourced from PubChem (CID 30740953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).