N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C28H39N3O2 — CID 142073434

IUPACN-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1cc2nccc(Cc3ccc(NCCN(C(C)C)C(C)C)c(C)c3C)c2cc1OC
InChIInChI=1S/C28H39N3O2/c1-18(2)31(19(3)4)14-13-30-25-10-9-22(20(5)21(25)6)15-23-11-12-29-26-17-28(33-8)27(32-7)16-24(23)26/h9-12,16-19,30H,13-15H2,1-8H3
InChIKeyRLLHPRQSJIQBQR-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.99
Rot. Bonds10

About N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 142073434) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID142073434
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1cc2nccc(Cc3ccc(NCCN(C(C)C)C(C)C)c(C)c3C)c2cc1OC
InChIInChI=1S/C28H39N3O2/c1-18(2)31(19(3)4)14-13-30-25-10-9-22(20(5)21(25)6)15-23-11-12-29-26-17-28(33-8)27(32-7)16-24(23)26/h9-12,16-19,30H,13-15H2,1-8H3
InChIKeyRLLHPRQSJIQBQR-UHFFFAOYSA-N
XLogP5.99
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 142073434) is N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1cc2nccc(Cc3ccc(NCCN(C(C)C)C(C)C)c(C)c3C)c2cc1OC.
What is the InChIKey of N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is RLLHPRQSJIQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-18(2)31(19(3)4)14-13-30-25-10-9-22(20(5)21(25)6)15-23-11-12-29-26-17-28(33-8)27(32-7)16-24(23)26/h9-12,16-19,30H,13-15H2,1-8H3.
What are the key properties of N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 449.64 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethoxyquinolin-4-yl)methyl]-2,3-dimethylphenyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 142073434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).