4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile

C32H34N6O — CID 123649396

IUPAC4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
SMILESC/C(=N\C1CCN(Cc2ccc(C#N)cc2)CC1)c1ccc(N2CCC(Oc3ccc(C#N)cc3)CC2)cn1
InChIInChI=1S/C32H34N6O/c1-24(36-28-12-16-37(17-13-28)23-27-4-2-25(20-33)3-5-27)32-11-8-29(22-35-32)38-18-14-31(15-19-38)39-30-9-6-26(21-34)7-10-30/h2-11,22,28,31H,12-19,23H2,1H3/b36-24+
InChIKeyDNFYIOPBMAHNMU-XBQJKBNESA-N
MW518.67 g/mol
LogP5.35
Rot. Bonds7

About 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 123649396) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
PubChem CID123649396
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
SMILESC/C(=N\C1CCN(Cc2ccc(C#N)cc2)CC1)c1ccc(N2CCC(Oc3ccc(C#N)cc3)CC2)cn1
InChIInChI=1S/C32H34N6O/c1-24(36-28-12-16-37(17-13-28)23-27-4-2-25(20-33)3-5-27)32-11-8-29(22-35-32)38-18-14-31(15-19-38)39-30-9-6-26(21-34)7-10-30/h2-11,22,28,31H,12-19,23H2,1H3/b36-24+
InChIKeyDNFYIOPBMAHNMU-XBQJKBNESA-N
XLogP5.35
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838
4-[[4-[1-[6-[4-(2-amino-4-methoxyphenoxy)piperidine-1-carbonyl]-3-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile
CID 123992534
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
N-[2-[1-[5-[N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-C-methylcarbonimidoyl]pyridine-2-carbonyl]piperidin-4-yl]oxy-5-methoxyphenyl]methanesulfonamide
CID 123837182
4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159153146
5-(4-benzylpiperazin-1-yl)-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710221
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665
4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 147998367
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710469
4-(1-benzylpyrrolidin-3-yl)oxybenzonitrile
CID 62917204

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile (CID 123649396) is 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile is C/C(=N\C1CCN(Cc2ccc(C#N)cc2)CC1)c1ccc(N2CCC(Oc3ccc(C#N)cc3)CC2)cn1.
What is the InChIKey of 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DNFYIOPBMAHNMU-XBQJKBNESA-N. The full InChI is InChI=1S/C32H34N6O/c1-24(36-28-12-16-37(17-13-28)23-27-4-2-25(20-33)3-5-27)32-11-8-29(22-35-32)38-18-14-31(15-19-38)39-30-9-6-26(21-34)7-10-30/h2-11,22,28,31H,12-19,23H2,1H3/b36-24+.
What are the key properties of 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 518.67 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[5-[4-(4-cyanophenoxy)piperidin-1-yl]-2-pyridinyl]ethylideneamino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 123649396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).