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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Related Compounds

4-(3-aminopyrrolidin-1-yl)-2-[(4-methylphenyl)methylamino]quinoline-3-carbonitrile;ethane
CID 145396564
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine;hydrochloride
CID 121305179
N-tert-butyl-1-[2-(4-chlorophenyl)quinolin-4-yl]piperidin-4-amine
CID 86273574
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinolin-8-ol
CID 146441023
4-[4-(tert-butylamino)piperidin-1-yl]-2-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]anilino]quinoline-3-carbonitrile
CID 158636114
4-[4-(tert-butylamino)piperidin-1-yl]-2-[(4-chlorophenyl)methylamino]quinolin-6-ol;hydrochloride
CID 146441064
2-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methylamino]-4-(4-morpholin-4-ylpiperidin-1-yl)quinoline-3-carbonitrile
CID 145396543
4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol
CID 158845027
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]-7-fluoro-8-methylquinolin-2-amine
CID 162001444
N-[(4-chlorophenyl)methyl]-2-[4-(2-fluoro-6-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 167810756
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
4-N-[(4-chlorophenyl)methyl]-2-N-methylquinazoline-2,4-diamine
CID 80750131

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).