4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile

C22H23BN2O3 — CID 139014800

IUPAC4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCc3cccc4c3B(O)OC4)CC2)cc1
InChIInChI=1S/C22H23BN2O3/c24-14-16-4-6-17(7-5-16)18-10-12-25(13-11-18)21(26)9-8-19-2-1-3-20-15-28-23(27)22(19)20/h1-7,18,27H,8-13,15H2
InChIKeyLXCBDGDYOBDPOW-UHFFFAOYSA-N
MW374.25 g/mol
LogP2.11
Rot. Bonds4

About 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile

4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile (PubChem CID 139014800) has the molecular formula C22H23BN2O3 and a molecular weight of 374.25 g/mol. Its IUPAC name is 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile
PubChem CID139014800
Molecular FormulaC22H23BN2O3
Molecular Weight374.25 g/mol
Exact Mass374.18
IUPAC Name4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C(=O)CCc3cccc4c3B(O)OC4)CC2)cc1
InChIInChI=1S/C22H23BN2O3/c24-14-16-4-6-17(7-5-16)18-10-12-25(13-11-18)21(26)9-8-19-2-1-3-20-15-28-23(27)22(19)20/h1-7,18,27H,8-13,15H2
InChIKeyLXCBDGDYOBDPOW-UHFFFAOYSA-N
XLogP2.11
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chloroanilino)piperidin-1-yl]-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propan-1-one
CID 146075433
1-[(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methyl]-4-phenylpiperidine
CID 139015644
4-[1-(oxirane-2-carbonyl)piperidin-4-yl]benzonitrile
CID 154880231
4-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]benzonitrile
CID 31947211
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
(1-hydroxy-3H-2,1-benzoxaborol-7-yl)methanol
CID 24966978
N-(4-tert-butylphenyl)-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanamide
CID 155531287
4-[1-(2-methylcyclobutanecarbonyl)piperidin-4-yl]benzonitrile
CID 174892501
methyl 2,3-bis[4-(4-cyanophenyl)piperidine-1-carbonyl]-4,6-diethylbenzoate
CID 175395318
4-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 31948057
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-(2,2-dimethylpropyl)urea
CID 25128972
2-amino-3-(3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile
CID 57308825

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile (CID 139014800) is 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(C(=O)CCc3cccc4c3B(O)OC4)CC2)cc1.
What is the InChIKey of 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile?
The InChIKey is LXCBDGDYOBDPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O3/c24-14-16-4-6-17(7-5-16)18-10-12-25(13-11-18)21(26)9-8-19-2-1-3-20-15-28-23(27)22(19)20/h1-7,18,27H,8-13,15H2.
What are the key properties of 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile?
4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile has a molecular weight of 374.25 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 139014800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).