4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile

C23H22N2O — CID 91273590

IUPAC4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile
SMILESN#Cc1ccc(C(c2c(O)ccc3ccccc23)N2CCCCC2)cc1
InChIInChI=1S/C23H22N2O/c24-16-17-8-10-19(11-9-17)23(25-14-4-1-5-15-25)22-20-7-3-2-6-18(20)12-13-21(22)26/h2-3,6-13,23,26H,1,4-5,14-15H2
InChIKeyRDQSSGODUHBVBA-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.99
Rot. Bonds3

About 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile

4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile (PubChem CID 91273590) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile
PubChem CID91273590
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile
SMILESN#Cc1ccc(C(c2c(O)ccc3ccccc23)N2CCCCC2)cc1
InChIInChI=1S/C23H22N2O/c24-16-17-8-10-19(11-9-17)23(25-14-4-1-5-15-25)22-20-7-3-2-6-18(20)12-13-21(22)26/h2-3,6-13,23,26H,1,4-5,14-15H2
InChIKeyRDQSSGODUHBVBA-UHFFFAOYSA-N
XLogP4.99
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]-piperidin-1-ylmethyl]naphthalen-2-ol
CID 45378573
1-[(S)-morpholin-4-yl(phenyl)methyl]naphthalen-2-ol
CID 747708
1-[(2-bromophenyl)-pyrrolidin-1-ylmethyl]naphthalen-2-ol
CID 135025792
1-[(R)-(4-bromophenyl)-morpholin-4-ylmethyl]naphthalen-2-ol
CID 139082928
(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
CID 171307061
2-[(R)-phenyl(pyrrolidin-1-yl)methyl]naphthalen-1-ol
CID 141365807
7-methoxy-1-[naphthalen-1-yl(piperidin-1-yl)methyl]naphthalen-2-ol
CID 127028202
1-[(S)-phenyl-[(2S)-2-phenylpyrrolidin-1-yl]methyl]naphthalen-2-ol
CID 139192853
1-[(1R)-1-piperazin-1-ylethyl]naphthalen-2-ol;dihydrochloride
CID 171294389
1-[(5-methylfuran-2-yl)-morpholin-4-ylmethyl]naphthalen-2-ol
CID 18775206
1-[(R)-[(2S)-2-but-3-enylpiperidin-1-yl]-phenylmethyl]naphthalen-2-ol
CID 45276682
6-methoxy-1-[(2-methoxyphenyl)-piperidin-1-ylmethyl]naphthalen-2-ol
CID 23500857

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile?
The IUPAC name of 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile (CID 91273590) is 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile is N#Cc1ccc(C(c2c(O)ccc3ccccc23)N2CCCCC2)cc1.
What is the InChIKey of 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile?
The InChIKey is RDQSSGODUHBVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c24-16-17-8-10-19(11-9-17)23(25-14-4-1-5-15-25)22-20-7-3-2-6-18(20)12-13-21(22)26/h2-3,6-13,23,26H,1,4-5,14-15H2.
What are the key properties of 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile?
4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxynaphthalen-1-yl)-piperidin-1-ylmethyl]benzonitrile is sourced from PubChem (CID 91273590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).