N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline

C51H62N4O6 — CID 158986262

IUPACN,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
SMILESCCC(COc1ccc2nc(-c3ccc(N(C)C)cc3)ccc2c1)OC1CCCCO1.CCC(COc1ccc2nc(-c3ccc(NC)cc3)ccc2c1)OC1CCCCO1
InChIInChI=1S/C26H32N2O3.C25H30N2O3/c1-4-22(31-26-7-5-6-16-29-26)18-30-23-13-15-25-20(17-23)10-14-24(27-25)19-8-11-21(12-9-19)28(2)3;1-3-21(30-25-6-4-5-15-28-25)17-29-22-12-14-24-19(16-22)9-13-23(27-24)18-7-10-20(26-2)11-8-18/h8-15,17,22,26H,4-7,16,18H2,1-3H3;7-14,16,21,25-26H,3-6,15,17H2,1-2H3
InChIKeyJPPKTFZCMDBPKH-UHFFFAOYSA-N
MW827.08 g/mol
LogP11.31
Rot. Bonds16

About N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline

N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline (PubChem CID 158986262) has the molecular formula C51H62N4O6 and a molecular weight of 827.08 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
PubChem CID158986262
Molecular FormulaC51H62N4O6
Molecular Weight827.08 g/mol
Exact Mass826.47
IUPAC NameN,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline
SMILESCCC(COc1ccc2nc(-c3ccc(N(C)C)cc3)ccc2c1)OC1CCCCO1.CCC(COc1ccc2nc(-c3ccc(NC)cc3)ccc2c1)OC1CCCCO1
InChIInChI=1S/C26H32N2O3.C25H30N2O3/c1-4-22(31-26-7-5-6-16-29-26)18-30-23-13-15-25-20(17-23)10-14-24(27-25)19-8-11-21(12-9-19)28(2)3;1-3-21(30-25-6-4-5-15-28-25)17-29-22-12-14-24-19(16-22)9-13-23(27-24)18-7-10-20(26-2)11-8-18/h8-15,17,22,26H,4-7,16,18H2,1-3H3;7-14,16,21,25-26H,3-6,15,17H2,1-2H3
InChIKeyJPPKTFZCMDBPKH-UHFFFAOYSA-N
XLogP11.31
TPSA96.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.08
LogP ≤ 511.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline (CID 158986262) is N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline is CCC(COc1ccc2nc(-c3ccc(N(C)C)cc3)ccc2c1)OC1CCCCO1.CCC(COc1ccc2nc(-c3ccc(NC)cc3)ccc2c1)OC1CCCCO1.
What is the InChIKey of N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
The InChIKey is JPPKTFZCMDBPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3.C25H30N2O3/c1-4-22(31-26-7-5-6-16-29-26)18-30-23-13-15-25-20(17-23)10-14-24(27-25)19-8-11-21(12-9-19)28(2)3;1-3-21(30-25-6-4-5-15-28-25)17-29-22-12-14-24-19(16-22)9-13-23(27-24)18-7-10-20(26-2)11-8-18/h8-15,17,22,26H,4-7,16,18H2,1-3H3;7-14,16,21,25-26H,3-6,15,17H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline?
N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline has a molecular weight of 827.08 g/mol, XLogP of 11.31, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline;N-methyl-4-[6-[2-(oxan-2-yloxy)butoxy]quinolin-2-yl]aniline is sourced from PubChem (CID 158986262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).