2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide

C29H32ClF2N3O3 — CID 11599169

IUPAC2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide
SMILESCCN(CC)CCCNc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C29H32ClF2N3O3/c1-4-35(5-2)12-6-11-33-24-8-9-26(19(3)13-24)34-28(36)18-38-27-10-7-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h7-10,13-17,33H,4-6,11-12,18H2,1-3H3,(H,34,36)
InChIKeyJTYBVKDKUVYRGY-UHFFFAOYSA-N
MW544.04 g/mol
LogP6.32
Rot. Bonds13

About 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide

2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide (PubChem CID 11599169) has the molecular formula C29H32ClF2N3O3 and a molecular weight of 544.04 g/mol. Its IUPAC name is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide
PubChem CID11599169
Molecular FormulaC29H32ClF2N3O3
Molecular Weight544.04 g/mol
Exact Mass543.21
IUPAC Name2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide
SMILESCCN(CC)CCCNc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)c(C)c1
InChIInChI=1S/C29H32ClF2N3O3/c1-4-35(5-2)12-6-11-33-24-8-9-26(19(3)13-24)34-28(36)18-38-27-10-7-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h7-10,13-17,33H,4-6,11-12,18H2,1-3H3,(H,34,36)
InChIKeyJTYBVKDKUVYRGY-UHFFFAOYSA-N
XLogP6.32
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.04
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide (CID 11599169) is 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide is CCN(CC)CCCNc1ccc(NC(=O)COc2ccc(Cl)cc2C(=O)c2cc(F)cc(F)c2)c(C)c1.
What is the InChIKey of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide?
The InChIKey is JTYBVKDKUVYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N3O3/c1-4-35(5-2)12-6-11-33-24-8-9-26(19(3)13-24)34-28(36)18-38-27-10-7-21(30)16-25(27)29(37)20-14-22(31)17-23(32)15-20/h7-10,13-17,33H,4-6,11-12,18H2,1-3H3,(H,34,36).
What are the key properties of 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide?
2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide has a molecular weight of 544.04 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(3,5-difluorobenzoyl)phenoxy]-N-[4-[3-(diethylamino)propylamino]-2-methylphenyl]acetamide is sourced from PubChem (CID 11599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).