2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

C28H31Cl2N3O2 — CID 44561195

IUPAC2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-31(24-12-13-25(29)26(30)18-24)20-28(34)32(2)27(19-33-14-16-35-17-15-33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,18,27H,14-17,19-20H2,1-2H3
InChIKeyALINQGUROWXGAJ-UHFFFAOYSA-N
MW512.48 g/mol
LogP5.63
Rot. Bonds8

About 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 44561195) has the molecular formula C28H31Cl2N3O2 and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID44561195
Molecular FormulaC28H31Cl2N3O2
Molecular Weight512.48 g/mol
Exact Mass511.18
IUPAC Name2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H31Cl2N3O2/c1-31(24-12-13-25(29)26(30)18-24)20-28(34)32(2)27(19-33-14-16-35-17-15-33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,18,27H,14-17,19-20H2,1-2H3
InChIKeyALINQGUROWXGAJ-UHFFFAOYSA-N
XLogP5.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide (CID 44561195) is 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is CN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is ALINQGUROWXGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O2/c1-31(24-12-13-25(29)26(30)18-24)20-28(34)32(2)27(19-33-14-16-35-17-15-33)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13,18,27H,14-17,19-20H2,1-2H3.
What are the key properties of 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 512.48 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 44561195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).