N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine

C30H27N3O — CID 155539525

IUPACN-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine
SMILESC=C(c1cc(N(C)c2cc(C)nc3ccccc23)ccc1OC)c1cc(C)nc2ccccc12
InChIInChI=1S/C30H27N3O/c1-19-16-25(23-10-6-8-12-27(23)31-19)21(3)26-18-22(14-15-30(26)34-5)33(4)29-17-20(2)32-28-13-9-7-11-24(28)29/h6-18H,3H2,1-2,4-5H3
InChIKeyNBHUEJJWJFKJTL-UHFFFAOYSA-N
MW445.57 g/mol
LogP7.24
Rot. Bonds5

About N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine

N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine (PubChem CID 155539525) has the molecular formula C30H27N3O and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine.

Molecular Properties

Compound NameN-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine
PubChem CID155539525
Molecular FormulaC30H27N3O
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC NameN-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine
SMILESC=C(c1cc(N(C)c2cc(C)nc3ccccc23)ccc1OC)c1cc(C)nc2ccccc12
InChIInChI=1S/C30H27N3O/c1-19-16-25(23-10-6-8-12-27(23)31-19)21(3)26-18-22(14-15-30(26)34-5)33(4)29-17-20(2)32-28-13-9-7-11-24(28)29/h6-18H,3H2,1-2,4-5H3
InChIKeyNBHUEJJWJFKJTL-UHFFFAOYSA-N
XLogP7.24
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine?
The IUPAC name of N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine (CID 155539525) is N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine.
What is the SMILES notation for N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine?
The canonical SMILES for N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine is C=C(c1cc(N(C)c2cc(C)nc3ccccc23)ccc1OC)c1cc(C)nc2ccccc12.
What is the InChIKey of N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine?
The InChIKey is NBHUEJJWJFKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O/c1-19-16-25(23-10-6-8-12-27(23)31-19)21(3)26-18-22(14-15-30(26)34-5)33(4)29-17-20(2)32-28-13-9-7-11-24(28)29/h6-18H,3H2,1-2,4-5H3.
What are the key properties of N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine?
N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine has a molecular weight of 445.57 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[1-(2-methylquinolin-4-yl)ethenyl]phenyl]-N,2-dimethylquinolin-4-amine is sourced from PubChem (CID 155539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).