4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane

C28H36ClN5 — CID 145396540

IUPAC4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane
SMILESCC.CC(C)(C)NC1CCN(c2c(C#N)c(NCc3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C26H30ClN5.C2H6/c1-26(2,3)31-20-12-14-32(15-13-20)24-21-6-4-5-7-23(21)30-25(22(24)16-28)29-17-18-8-10-19(27)11-9-18;1-2/h4-11,20,31H,12-15,17H2,1-3H3,(H,29,30);1-2H3
InChIKeyQLLLPAINWQRAES-UHFFFAOYSA-N
MW478.08 g/mol
LogP6.76
Rot. Bonds5

About 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane

4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane (PubChem CID 145396540) has the molecular formula C28H36ClN5 and a molecular weight of 478.08 g/mol. Its IUPAC name is 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane.

Molecular Properties

Compound Name4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane
PubChem CID145396540
Molecular FormulaC28H36ClN5
Molecular Weight478.08 g/mol
Exact Mass477.27
IUPAC Name4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane
SMILESCC.CC(C)(C)NC1CCN(c2c(C#N)c(NCc3ccc(Cl)cc3)nc3ccccc23)CC1
InChIInChI=1S/C26H30ClN5.C2H6/c1-26(2,3)31-20-12-14-32(15-13-20)24-21-6-4-5-7-23(21)30-25(22(24)16-28)29-17-18-8-10-19(27)11-9-18;1-2/h4-11,20,31H,12-15,17H2,1-3H3,(H,29,30);1-2H3
InChIKeyQLLLPAINWQRAES-UHFFFAOYSA-N
XLogP6.76
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.08
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane?
The IUPAC name of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane (CID 145396540) is 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane.
What is the SMILES notation for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane?
The canonical SMILES for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane is CC.CC(C)(C)NC1CCN(c2c(C#N)c(NCc3ccc(Cl)cc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane?
The InChIKey is QLLLPAINWQRAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5.C2H6/c1-26(2,3)31-20-12-14-32(15-13-20)24-21-6-4-5-7-23(21)30-25(22(24)16-28)29-17-18-8-10-19(27)11-9-18;1-2/h4-11,20,31H,12-15,17H2,1-3H3,(H,29,30);1-2H3.
What are the key properties of 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane?
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane has a molecular weight of 478.08 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinoline-3-carbonitrile;ethane is sourced from PubChem (CID 145396540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).