2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C27H29Cl2N3O4 — CID 66539332

IUPAC2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-18-3-5-20(6-4-18)31-26(33)17-36-27-23(29)13-19(14-25(27)34-2)16-30-21-7-8-24(22(28)15-21)32-9-11-35-12-10-32/h3-8,13-15,30H,9-12,16-17H2,1-2H3,(H,31,33)
InChIKeyAZMKFOQBZCTYNQ-UHFFFAOYSA-N
MW530.45 g/mol
LogP5.78
Rot. Bonds9

About 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66539332) has the molecular formula C27H29Cl2N3O4 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID66539332
Molecular FormulaC27H29Cl2N3O4
Molecular Weight530.45 g/mol
Exact Mass529.15
IUPAC Name2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H29Cl2N3O4/c1-18-3-5-20(6-4-18)31-26(33)17-36-27-23(29)13-19(14-25(27)34-2)16-30-21-7-8-24(22(28)15-21)32-9-11-35-12-10-32/h3-8,13-15,30H,9-12,16-17H2,1-2H3,(H,31,33)
InChIKeyAZMKFOQBZCTYNQ-UHFFFAOYSA-N
XLogP5.78
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
2-[2-chloro-4-[(3,4-dichloroanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539336
2-[2-chloro-6-ethoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539439
2-[2-chloro-4-[(4-chloroanilino)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126257251
2-[2-chloro-6-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539442
2-[2-chloro-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539432
5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-morpholin-4-ylbenzoic acid
CID 4727956
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
methyl 5-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-morpholin-4-ylbenzoate;hydrochloride
CID 163326508
2-(azepan-1-yl)-N-[4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]phenyl]acetamide
CID 112839502
2-[2-bromo-4-[(3,4-dimethylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66539260
2-[2,6-dichloro-4-[(3-chloro-4-methylanilino)methyl]phenoxy]-N-phenylacetamide
CID 126274683

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66539332) is 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is AZMKFOQBZCTYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O4/c1-18-3-5-20(6-4-18)31-26(33)17-36-27-23(29)13-19(14-25(27)34-2)16-30-21-7-8-24(22(28)15-21)32-9-11-35-12-10-32/h3-8,13-15,30H,9-12,16-17H2,1-2H3,(H,31,33).
What are the key properties of 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 530.45 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(3-chloro-4-morpholin-4-ylanilino)methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66539332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).