N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride

C29H31Cl4N5O3 — CID 22113402

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride (PubChem CID 22113402) has the molecular formula C29H31Cl4N5O3 and a molecular weight of 639.41 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
• PubChem CID: 22113402
• Molecular Formula: C29H31Cl4N5O3
• Molecular Weight: 639.41 g/mol
• Exact Mass: 637.12
• IUPAC Name: N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(N(C)C)c4)c3Cl)c2n1.Cl.Cl
• InChI: InChI=1S/C29H29Cl2N5O3.2ClH/c1-18-11-12-19-7-5-10-25(28(19)33-18)39-17-22-23(30)13-14-24(27(22)31)36(4)26(37)16-32-29(38)34-20-8-6-9-21(15-20)35(2)3;;/h5-15H,16-17H2,1-4H3,(H2,32,34,38);2*1H
• InChIKey: HYXFJRRENGYNIL-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.41
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride?

The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride (CID 22113402) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride.

What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride?

The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(N(C)C)c4)c3Cl)c2n1.Cl.Cl.

What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride?

The InChIKey is HYXFJRRENGYNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3.2ClH/c1-18-11-12-19-7-5-10-25(28(19)33-18)39-17-22-23(30)13-14-24(27(22)31)36(4)26(37)16-32-29(38)34-20-8-6-9-21(15-20)35(2)3;;/h5-15H,16-17H2,1-4H3,(H2,32,34,38);2*1H.

What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride?

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride has a molecular weight of 639.41 g/mol, XLogP of 7.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(dimethylamino)phenyl]carbamoylamino]-N-methylacetamide;dihydrochloride is sourced from PubChem (CID 22113402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).