4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide

C26H25BrCl2N4O4 — CID 166346152

IUPAC4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide
SMILESCN(C)C(=O)CNC(=O)c1ccc(NC(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C26H25BrCl2N4O4/c1-32(2)24(34)14-30-25(35)21-10-9-19(13-22(21)29)31-26(36)33(3)15-16-7-8-17(27)11-23(16)37-20-6-4-5-18(28)12-20/h4-13H,14-15H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyKPLZEPDHSDNESV-UHFFFAOYSA-N
MW608.32 g/mol
LogP6.03
Rot. Bonds8

About 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide

4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide (PubChem CID 166346152) has the molecular formula C26H25BrCl2N4O4 and a molecular weight of 608.32 g/mol. Its IUPAC name is 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide
PubChem CID166346152
Molecular FormulaC26H25BrCl2N4O4
Molecular Weight608.32 g/mol
Exact Mass606.04
IUPAC Name4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide
SMILESCN(C)C(=O)CNC(=O)c1ccc(NC(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C26H25BrCl2N4O4/c1-32(2)24(34)14-30-25(35)21-10-9-19(13-22(21)29)31-26(36)33(3)15-16-7-8-17(27)11-23(16)37-20-6-4-5-18(28)12-20/h4-13H,14-15H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyKPLZEPDHSDNESV-UHFFFAOYSA-N
XLogP6.03
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.32
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N'-[2-(2-bromophenyl)-2-hydroxyethyl]-N,N'-dimethyloxamide
CID 166352714
4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
CID 43365197
3-[4-(3-chlorophenoxy)phenyl]-1-(2-hydroxyethyl)-1-methylurea
CID 111431565
2-chloro-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]carbamoyl]amino]-N-propylbenzamide
CID 118778111
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 166353509
2,4-dichloro-N-[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl]benzamide
CID 24546574
3-chloro-N-[2-(dimethylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 66464016
2-[[2-(3-chlorophenoxy)acetyl]amino]-N,N-dimethylacetamide
CID 9013268
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283242
2,4-dichloro-N-[2-[ethyl-[2-(3-methoxyanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 30839710
5-bromo-2-chloro-N-[2-[ethyl(methyl)amino]-2-oxoethyl]benzamide
CID 104920335
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide (CID 166346152) is 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide is CN(C)C(=O)CNC(=O)c1ccc(NC(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide?
The InChIKey is KPLZEPDHSDNESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N4O4/c1-32(2)24(34)14-30-25(35)21-10-9-19(13-22(21)29)31-26(36)33(3)15-16-7-8-17(27)11-23(16)37-20-6-4-5-18(28)12-20/h4-13H,14-15H2,1-3H3,(H,30,35)(H,31,36).
What are the key properties of 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide?
4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide has a molecular weight of 608.32 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl-methylcarbamoyl]amino]-2-chloro-N-[2-(dimethylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 166346152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).