2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

C30H27Cl3N4O4 — CID 22112911

IUPAC2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCCc1cc(Cl)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(C)=O)c4)c3Cl)c2n1
InChIInChI=1S/C30H27Cl3N4O4/c1-4-19-14-24(32)21-9-6-10-26(29(21)35-19)41-16-22-23(31)11-12-25(28(22)33)37(3)27(39)15-34-30(40)36-20-8-5-7-18(13-20)17(2)38/h5-14H,4,15-16H2,1-3H3,(H2,34,36,40)
InChIKeyHTXABMSBFSKVGR-UHFFFAOYSA-N
MW613.93 g/mol
LogP7.32
Rot. Bonds9

About 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 22112911) has the molecular formula C30H27Cl3N4O4 and a molecular weight of 613.93 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
PubChem CID22112911
Molecular FormulaC30H27Cl3N4O4
Molecular Weight613.93 g/mol
Exact Mass612.11
IUPAC Name2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCCc1cc(Cl)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(C)=O)c4)c3Cl)c2n1
InChIInChI=1S/C30H27Cl3N4O4/c1-4-19-14-24(32)21-9-6-10-26(29(21)35-19)41-16-22-23(31)11-12-25(28(22)33)37(3)27(39)15-34-30(40)36-20-8-5-7-18(13-20)17(2)38/h5-14H,4,15-16H2,1-3H3,(H2,34,36,40)
InChIKeyHTXABMSBFSKVGR-UHFFFAOYSA-N
XLogP7.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.93
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (CID 22112911) is 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is CCc1cc(Cl)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(C(C)=O)c4)c3Cl)c2n1.
What is the InChIKey of 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is HTXABMSBFSKVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N4O4/c1-4-19-14-24(32)21-9-6-10-26(29(21)35-19)41-16-22-23(31)11-12-25(28(22)33)37(3)27(39)15-34-30(40)36-20-8-5-7-18(13-20)17(2)38/h5-14H,4,15-16H2,1-3H3,(H2,34,36,40).
What are the key properties of 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?
2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 613.93 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)carbamoylamino]-N-[2,4-dichloro-3-[(4-chloro-2-ethylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 22112911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).