N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide

C41H45ClN8O5 — CID 59701962

IUPACN-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide
SMILESCCC(OCNc1ccc(Cl)c(NC(=O)C(c2nc3cc4ccccc4cc3c(=O)n2NC(=O)C(C)(C)C)n2nc(C)nc2C)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C41H45ClN8O5/c1-9-35(55-34-17-14-23(2)18-24(34)3)54-22-43-29-15-16-31(42)33(21-29)46-38(51)36(49-26(5)44-25(4)47-49)37-45-32-20-28-13-11-10-12-27(28)19-30(32)39(52)50(37)48-40(53)41(6,7)8/h10-21,35-36,43H,9,22H2,1-8H3,(H,46,51)(H,48,53)
InChIKeyUDUVPALYEYFODQ-UHFFFAOYSA-N
MW765.32 g/mol
LogP7.57
Rot. Bonds12

About N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide

N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide (PubChem CID 59701962) has the molecular formula C41H45ClN8O5 and a molecular weight of 765.32 g/mol. Its IUPAC name is N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide
PubChem CID59701962
Molecular FormulaC41H45ClN8O5
Molecular Weight765.32 g/mol
Exact Mass764.32
IUPAC NameN-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide
SMILESCCC(OCNc1ccc(Cl)c(NC(=O)C(c2nc3cc4ccccc4cc3c(=O)n2NC(=O)C(C)(C)C)n2nc(C)nc2C)c1)Oc1ccc(C)cc1C
InChIInChI=1S/C41H45ClN8O5/c1-9-35(55-34-17-14-23(2)18-24(34)3)54-22-43-29-15-16-31(42)33(21-29)46-38(51)36(49-26(5)44-25(4)47-49)37-45-32-20-28-13-11-10-12-27(28)19-30(32)39(52)50(37)48-40(53)41(6,7)8/h10-21,35-36,43H,9,22H2,1-8H3,(H,46,51)(H,48,53)
InChIKeyUDUVPALYEYFODQ-UHFFFAOYSA-N
XLogP7.57
TPSA154.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.32
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide with MolForge

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Related Compounds

1-[1-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1,3-dioxo-3-(2,4,6-trimethylphenoxy)propan-2-yl]pyrazole-4-carboxylic acid
CID 59117935
N-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]phenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetamide;tetradecyl 3-[[2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-2-(4-oxo-3-phenylquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 91557248
2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-1-yl)-N-[2-chloro-5-[1-[4-methyl-2-(2-methylbutan-2-yl)phenoxy]propoxymethylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20722333
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
2-[2-(2-chloroanilino)-1-[3-[3-(2,4-dimethylphenoxy)propyl]-4-oxoquinazolin-2-yl]-2-oxoethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 20722318
N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
CID 59929453
2-(benzotriazol-1-yl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide;phenyl acetate
CID 91336505
2-(benzotriazol-1-ylmethyl)-N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 20717516
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 46263010
N-[2-[[4-chloro-3-[[2-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)-2-[4-oxo-3-(pyridin-2-ylamino)furo[2,3-d]pyrimidin-2-yl]acetyl]amino]anilino]methoxy]phenyl]tridecanamide
CID 59701990
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide (CID 59701962) is N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide is CCC(OCNc1ccc(Cl)c(NC(=O)C(c2nc3cc4ccccc4cc3c(=O)n2NC(=O)C(C)(C)C)n2nc(C)nc2C)c1)Oc1ccc(C)cc1C.
What is the InChIKey of N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide?
The InChIKey is UDUVPALYEYFODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN8O5/c1-9-35(55-34-17-14-23(2)18-24(34)3)54-22-43-29-15-16-31(42)33(21-29)46-38(51)36(49-26(5)44-25(4)47-49)37-45-32-20-28-13-11-10-12-27(28)19-30(32)39(52)50(37)48-40(53)41(6,7)8/h10-21,35-36,43H,9,22H2,1-8H3,(H,46,51)(H,48,53).
What are the key properties of N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide?
N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide has a molecular weight of 765.32 g/mol, XLogP of 7.57, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-chloro-5-[1-(2,4-dimethylphenoxy)propoxymethylamino]anilino]-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-oxoethyl]-4-oxobenzo[g]quinazolin-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 59701962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).