3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide

C33H40Cl2N4O4 — CID 68514775

IUPAC3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
SMILESCOCCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2N4O4/c1-37(2)33(41)27-6-4-5-26(19-27)24-7-9-25(10-8-24)32(23-38-13-17-43-18-14-38)36-21-29(40)22-39(15-16-42-3)28-11-12-30(34)31(35)20-28/h4-12,19-20,32,36H,13-18,21-23H2,1-3H3
InChIKeyVPXSMGNNZSJBEO-UHFFFAOYSA-N
MW627.61 g/mol
LogP5.05
Rot. Bonds14

About 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide

3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 68514775) has the molecular formula C33H40Cl2N4O4 and a molecular weight of 627.61 g/mol. Its IUPAC name is 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
PubChem CID68514775
Molecular FormulaC33H40Cl2N4O4
Molecular Weight627.61 g/mol
Exact Mass626.24
IUPAC Name3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
SMILESCOCCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2N4O4/c1-37(2)33(41)27-6-4-5-26(19-27)24-7-9-25(10-8-24)32(23-38-13-17-43-18-14-38)36-21-29(40)22-39(15-16-42-3)28-11-12-30(34)31(35)20-28/h4-12,19-20,32,36H,13-18,21-23H2,1-3H3
InChIKeyVPXSMGNNZSJBEO-UHFFFAOYSA-N
XLogP5.05
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
CID 57488938
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
CID 57488935
4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 87481391
3-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
CID 57488881
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-[1-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]acetamide
CID 59809646
4-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488888
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-methyl-N-[2-morpholin-4-yl-1-(4-thiophen-3-ylphenyl)ethyl]acetamide
CID 142734315
N-[(3,4-dichlorophenyl)methyl]-2-morpholin-4-yl-1-phenylethanamine
CID 78823600
2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46940758
N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 31909479
2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide
CID 91263962
2-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488883

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide (CID 68514775) is 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide is COCCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide?
The InChIKey is VPXSMGNNZSJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N4O4/c1-37(2)33(41)27-6-4-5-26(19-27)24-7-9-25(10-8-24)32(23-38-13-17-43-18-14-38)36-21-29(40)22-39(15-16-42-3)28-11-12-30(34)31(35)20-28/h4-12,19-20,32,36H,13-18,21-23H2,1-3H3.
What are the key properties of 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide?
3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 627.61 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 68514775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).