ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate

C26H26Cl2N4O3 — CID 58896491

IUPACethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C26H26Cl2N4O3/c1-5-35-23(33)15-32(19-11-9-17(27)10-12-19)21-8-6-7-20-25(21)31(3)26(29-20)30-24-16(2)13-18(28)14-22(24)34-4/h6-14H,5,15H2,1-4H3,(H,29,30)
InChIKeyKJEJKOVNBMVYQQ-UHFFFAOYSA-N
MW513.43 g/mol
LogP6.64
Rot. Bonds8

About ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate

ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate (PubChem CID 58896491) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate
PubChem CID58896491
Molecular FormulaC26H26Cl2N4O3
Molecular Weight513.43 g/mol
Exact Mass512.14
IUPAC Nameethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate
SMILESCCOC(=O)CN(c1ccc(Cl)cc1)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIInChI=1S/C26H26Cl2N4O3/c1-5-35-23(33)15-32(19-11-9-17(27)10-12-19)21-8-6-7-20-25(21)31(3)26(29-20)30-24-16(2)13-18(28)14-22(24)34-4/h6-14H,5,15H2,1-4H3,(H,29,30)
InChIKeyKJEJKOVNBMVYQQ-UHFFFAOYSA-N
XLogP6.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate with MolForge

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Related Compounds

2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-methoxyphenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine
CID 58896411
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-(oxolan-3-ylmethyl)benzimidazole-2,4-diamine
CID 58896429
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N-(4-chlorophenyl)-3-methyl-4-N-propan-2-ylbenzimidazole-2,4-diamine
CID 58896465
2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
CID 58896474
2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N-(5-methyl-2-pyridinyl)-4-N-propan-2-ylbenzimidazole-2,4-diamine
CID 58896587
N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]-N-(4-chlorophenyl)acetamide;hydrochloride
CID 68581997
N-[7-chloro-2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]-N-propan-2-ylpropanamide
CID 70909662
5,7-dichloro-2-N-(4-chloro-2-methoxy-6-methylphenyl)-3-methyl-4-N,4-N-dipropylbenzimidazole-2,4-diamine
CID 70909803
4-Chloro-n2-(4-chloro-2-methoxy-6-methylphenyl)-1-methyl-n7,n7-dipropyl-1h-benzimidazole-2,7-diamine
CID 70909805
7-chloro-2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3-methylbenzimidazole-2,4-diamine
CID 127030314
2-N-(4-chloro-2-methoxy-6-methylphenyl)-4-N,4-N-diethyl-3,7-dimethylbenzimidazole-2,4-diamine
CID 127030925
1-[[7-Bromo-2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]-ethylamino]propan-2-ol
CID 137635682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate?
The IUPAC name of ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate (CID 58896491) is ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate.
What is the SMILES notation for ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate?
The canonical SMILES for ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate is CCOC(=O)CN(c1ccc(Cl)cc1)c1cccc2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12.
What is the InChIKey of ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate?
The InChIKey is KJEJKOVNBMVYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c1-5-35-23(33)15-32(19-11-9-17(27)10-12-19)21-8-6-7-20-25(21)31(3)26(29-20)30-24-16(2)13-18(28)14-22(24)34-4/h6-14H,5,15H2,1-4H3,(H,29,30).
What are the key properties of ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate?
ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate has a molecular weight of 513.43 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-N-[2-(4-chloro-2-methoxy-6-methylanilino)-3-methylbenzimidazol-4-yl]anilino)acetate is sourced from PubChem (CID 58896491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).