2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

C25H23Cl2N5O3 — CID 18704953

IUPAC2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl
InChIInChI=1S/C25H23Cl2N5O3/c1-15-11-21(32-10-9-28-14-32)17-5-4-6-22(25(17)30-15)35-13-18-19(26)7-8-20(24(18)27)31(3)23(34)12-29-16(2)33/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyJAJFZROIZFKFAG-UHFFFAOYSA-N
MW512.40 g/mol
LogP4.71
Rot. Bonds7

About 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 18704953) has the molecular formula C25H23Cl2N5O3 and a molecular weight of 512.40 g/mol. Its IUPAC name is 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
PubChem CID18704953
Molecular FormulaC25H23Cl2N5O3
Molecular Weight512.40 g/mol
Exact Mass511.12
IUPAC Name2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl
InChIInChI=1S/C25H23Cl2N5O3/c1-15-11-21(32-10-9-28-14-32)17-5-4-6-22(25(17)30-15)35-13-18-19(26)7-8-20(24(18)27)31(3)23(34)12-29-16(2)33/h4-11,14H,12-13H2,1-3H3,(H,29,33)
InChIKeyJAJFZROIZFKFAG-UHFFFAOYSA-N
XLogP4.71
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (CID 18704953) is 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is CC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl.
What is the InChIKey of 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is JAJFZROIZFKFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O3/c1-15-11-21(32-10-9-28-14-32)17-5-4-6-22(25(17)30-15)35-13-18-19(26)7-8-20(24(18)27)31(3)23(34)12-29-16(2)33/h4-11,14H,12-13H2,1-3H3,(H,29,33).
What are the key properties of 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 512.40 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 18704953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).