4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

C27H30N4O2 — CID 134137188

IUPAC4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H30N4O2/c1-19-13-22(17-28)14-20(2)27(19)33-24-15-25(30-26(16-24)32-3)29-23-9-11-31(12-10-23)18-21-7-5-4-6-8-21/h4-8,13-16,23H,9-12,18H2,1-3H3,(H,29,30)
InChIKeyYVCSXSCQGJWNQD-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.45
Rot. Bonds7

About 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile

4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 134137188) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
PubChem CID134137188
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
SMILESCOc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C27H30N4O2/c1-19-13-22(17-28)14-20(2)27(19)33-24-15-25(30-26(16-24)32-3)29-23-9-11-31(12-10-23)18-21-7-5-4-6-8-21/h4-8,13-16,23H,9-12,18H2,1-3H3,(H,29,30)
InChIKeyYVCSXSCQGJWNQD-UHFFFAOYSA-N
XLogP5.45
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile (CID 134137188) is 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is COc1cc(Oc2c(C)cc(C#N)cc2C)cc(NC2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is YVCSXSCQGJWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-19-13-22(17-28)14-20(2)27(19)33-24-15-25(30-26(16-24)32-3)29-23-9-11-31(12-10-23)18-21-7-5-4-6-8-21/h4-8,13-16,23H,9-12,18H2,1-3H3,(H,29,30).
What are the key properties of 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 442.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1-benzylpiperidin-4-yl)amino]-6-methoxy-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 134137188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).