N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide

C29H33ClN4O4 — CID 59809684

IUPACN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CNc3cc(Cl)ccc3O)cc2)cc1
InChIInChI=1S/C29H33ClN4O4/c1-20(35)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(19-34-13-15-38-16-14-34)33(2)29(37)18-31-26-17-24(30)9-12-28(26)36/h3-12,17,27,31,36H,13-16,18-19H2,1-2H3,(H,32,35)
InChIKeyDSDIGPSSDKNMMX-UHFFFAOYSA-N
MW537.06 g/mol
LogP4.61
Rot. Bonds9

About N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide

N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide (PubChem CID 59809684) has the molecular formula C29H33ClN4O4 and a molecular weight of 537.06 g/mol. Its IUPAC name is N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide.

Molecular Properties

Compound NameN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
PubChem CID59809684
Molecular FormulaC29H33ClN4O4
Molecular Weight537.06 g/mol
Exact Mass536.22
IUPAC NameN-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide
SMILESCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CNc3cc(Cl)ccc3O)cc2)cc1
InChIInChI=1S/C29H33ClN4O4/c1-20(35)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(19-34-13-15-38-16-14-34)33(2)29(37)18-31-26-17-24(30)9-12-28(26)36/h3-12,17,27,31,36H,13-16,18-19H2,1-2H3,(H,32,35)
InChIKeyDSDIGPSSDKNMMX-UHFFFAOYSA-N
XLogP4.61
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
CID 57488918
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
CID 46846401
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-2-morpholin-4-ylethyl]acetamide
CID 57489026
4-[4-[1-[[2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzoic acid
CID 57488914
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46941288
2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
CID 57489035
2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 57488924
2-(6,7-dichloro-2-oxoquinoxalin-1-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46940931
4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488888
N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71131167
N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide?
The IUPAC name of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide (CID 59809684) is N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide.
What is the SMILES notation for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide?
The canonical SMILES for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide is CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CNc3cc(Cl)ccc3O)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide?
The InChIKey is DSDIGPSSDKNMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4/c1-20(35)32-25-10-7-22(8-11-25)21-3-5-23(6-4-21)27(19-34-13-15-38-16-14-34)33(2)29(37)18-31-26-17-24(30)9-12-28(26)36/h3-12,17,27,31,36H,13-16,18-19H2,1-2H3,(H,32,35).
What are the key properties of N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide?
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide has a molecular weight of 537.06 g/mol, XLogP of 4.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-hydroxyanilino)-N-methylacetamide is sourced from PubChem (CID 59809684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).