3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide

C32H38Cl2N4O4 — CID 57488935

IUPAC3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN(CCOC)c3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C32H38Cl2N4O4/c1-35-32(40)26-6-4-5-25(19-26)23-7-9-24(10-8-23)30(21-37-13-17-42-18-14-37)36(2)31(39)22-38(15-16-41-3)27-11-12-28(33)29(34)20-27/h4-12,19-20,30H,13-18,21-22H2,1-3H3,(H,35,40)
InChIKeyKQTUNPIBZIUVOF-UHFFFAOYSA-N
MW613.59 g/mol
LogP5.00
Rot. Bonds12

About 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide

3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide (PubChem CID 57488935) has the molecular formula C32H38Cl2N4O4 and a molecular weight of 613.59 g/mol. Its IUPAC name is 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
PubChem CID57488935
Molecular FormulaC32H38Cl2N4O4
Molecular Weight613.59 g/mol
Exact Mass612.23
IUPAC Name3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN(CCOC)c3ccc(Cl)c(Cl)c3)cc2)c1
InChIInChI=1S/C32H38Cl2N4O4/c1-35-32(40)26-6-4-5-25(19-26)23-7-9-24(10-8-23)30(21-37-13-17-42-18-14-37)36(2)31(39)22-38(15-16-41-3)27-11-12-28(33)29(34)20-27/h4-12,19-20,30H,13-18,21-22H2,1-3H3,(H,35,40)
InChIKeyKQTUNPIBZIUVOF-UHFFFAOYSA-N
XLogP5.00
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The IUPAC name of 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide (CID 57488935) is 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The canonical SMILES for 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide is CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN(CCOC)c3ccc(Cl)c(Cl)c3)cc2)c1.
What is the InChIKey of 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
The InChIKey is KQTUNPIBZIUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38Cl2N4O4/c1-35-32(40)26-6-4-5-25(19-26)23-7-9-24(10-8-23)30(21-37-13-17-42-18-14-37)36(2)31(39)22-38(15-16-41-3)27-11-12-28(33)29(34)20-27/h4-12,19-20,30H,13-18,21-22H2,1-3H3,(H,35,40).
What are the key properties of 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide?
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide has a molecular weight of 613.59 g/mol, XLogP of 5.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide is sourced from PubChem (CID 57488935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).