2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile

C26H25N3O3 — CID 163913065

IUPAC2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC(C(O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25N3O3/c27-18-20-6-4-5-9-24(20)26(31)29-16-14-19(15-17-29)25(30)28-21-10-12-23(13-11-21)32-22-7-2-1-3-8-22/h1-13,19,25,28,30H,14-17H2
InChIKeyQTWJEJFUTLAFLN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.63
Rot. Bonds6

About 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile

2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile (PubChem CID 163913065) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile
PubChem CID163913065
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCC(C(O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C26H25N3O3/c27-18-20-6-4-5-9-24(20)26(31)29-16-14-19(15-17-29)25(30)28-21-10-12-23(13-11-21)32-22-7-2-1-3-8-22/h1-13,19,25,28,30H,14-17H2
InChIKeyQTWJEJFUTLAFLN-UHFFFAOYSA-N
XLogP4.63
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(4-phenoxyphenyl)acetyl]piperidine-1-carbonyl]benzonitrile
CID 58578310
N-(4-benzylphenyl)-1-(2-cyanobenzoyl)piperidine-4-carboxamide
CID 70644256
2-(morpholine-4-carbonyl)benzonitrile
CID 11378923
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
4-phenoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532346
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
1-(1-benzoylpiperidin-4-yl)-3-(4-phenoxyphenyl)thiourea
CID 92519825
1-(2-cyanobenzoyl)-N-(2-propan-2-ylindazol-6-yl)piperidine-4-carboxamide
CID 46909213
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
(4-aminopiperidin-1-yl)-(2-phenoxyphenyl)methanone
CID 119373846
1-(2-cyanobenzoyl)-N-(1-propan-2-ylindazol-5-yl)piperidine-4-carboxamide
CID 70644372
(4-methylpiperidin-1-yl)-[2-(4-phenoxyanilino)-4-pyridinyl]methanone
CID 109166454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile (CID 163913065) is 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile is N#Cc1ccccc1C(=O)N1CCC(C(O)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile?
The InChIKey is QTWJEJFUTLAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c27-18-20-6-4-5-9-24(20)26(31)29-16-14-19(15-17-29)25(30)28-21-10-12-23(13-11-21)32-22-7-2-1-3-8-22/h1-13,19,25,28,30H,14-17H2.
What are the key properties of 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile?
2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile has a molecular weight of 427.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[hydroxy-(4-phenoxyanilino)methyl]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 163913065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).