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

C33H40Cl2N4O4 — CID 57488938

IUPAC3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
SMILESCOCCN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2N4O4/c1-36(2)33(41)27-7-5-6-26(20-27)24-8-10-25(11-9-24)31(22-38-14-18-43-19-15-38)37(3)32(40)23-39(16-17-42-4)28-12-13-29(34)30(35)21-28/h5-13,20-21,31H,14-19,22-23H2,1-4H3
InChIKeyKYYWOHMLCRZKIL-UHFFFAOYSA-N
MW627.61 g/mol
LogP5.35
Rot. Bonds12

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

3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 57488938) has the molecular formula C33H40Cl2N4O4 and a molecular weight of 627.61 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,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
PubChem CID57488938
Molecular FormulaC33H40Cl2N4O4
Molecular Weight627.61 g/mol
Exact Mass626.24
IUPAC Name3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
SMILESCOCCN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H40Cl2N4O4/c1-36(2)33(41)27-7-5-6-26(20-27)24-8-10-25(11-9-24)31(22-38-14-18-43-19-15-38)37(3)32(40)23-39(16-17-42-4)28-12-13-29(34)30(35)21-28/h5-13,20-21,31H,14-19,22-23H2,1-4H3
InChIKeyKYYWOHMLCRZKIL-UHFFFAOYSA-N
XLogP5.35
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methylbenzamide
CID 57488935
3-[4-[1-[[3-[3,4-dichloro-N-(2-methoxyethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide
CID 68514775
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
2-[4-[1-[[2-[3,4-dichloro-N-(cyanomethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]benzamide
CID 57488883
2-(3,4-dichloro-N-methylanilino)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46940758
2-(3,4-dichloro-N-[2-[methyl-[1-(4-pyridin-3-ylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]anilino)acetamide
CID 142734300
2-[3,4-dichloro-N-(cyanomethyl)anilino]-N-[1-[4-[4-(dimethylamino)phenyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 46941025
2-(N-[2-[[(1R)-1-[4-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-methylamino]-2-oxoethyl]-3,4-dichloroanilino)acetamide
CID 57489035
N-cyclopropyl-4-[4-[1-[[2-(3,4-dichloro-N-methylanilino)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenyl]benzamide
CID 46940582

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,N-dimethylbenzamide?
The IUPAC name of 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide (CID 57488938) is 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide.
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,N-dimethylbenzamide?
The canonical SMILES for 3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide is COCCN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2cccc(C(=O)N(C)C)c2)cc1)c1ccc(Cl)c(Cl)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,N-dimethylbenzamide?
The InChIKey is KYYWOHMLCRZKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N4O4/c1-36(2)33(41)27-7-5-6-26(20-27)24-8-10-25(11-9-24)31(22-38-14-18-43-19-15-38)37(3)32(40)23-39(16-17-42-4)28-12-13-29(34)30(35)21-28/h5-13,20-21,31H,14-19,22-23H2,1-4H3.
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,N-dimethylbenzamide?
3-[4-[1-[[2-[3,4-dichloro-N-(2-methoxyethyl)anilino]acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 627.61 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 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,N-dimethylbenzamide is sourced from PubChem (CID 57488938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).