4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide

C27H29ClN4O2 — CID 44535381

IUPAC4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCN(CC)c2cccc(C)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C27H29ClN4O2/c1-4-32(21-8-6-7-18(3)15-21)14-13-29-27(33)19-9-11-22(25(16-19)34-5-2)26-30-23-12-10-20(28)17-24(23)31-26/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyAGYORZZJXIIAHH-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.85
Rot. Bonds9

About 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide

4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide (PubChem CID 44535381) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide.

Molecular Properties

Compound Name4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide
PubChem CID44535381
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Name4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide
SMILESCCOc1cc(C(=O)NCCN(CC)c2cccc(C)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C27H29ClN4O2/c1-4-32(21-8-6-7-18(3)15-21)14-13-29-27(33)19-9-11-22(25(16-19)34-5-2)26-30-23-12-10-20(28)17-24(23)31-26/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,29,33)(H,30,31)
InChIKeyAGYORZZJXIIAHH-UHFFFAOYSA-N
XLogP5.85
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide?
The IUPAC name of 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide (CID 44535381) is 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide.
What is the SMILES notation for 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide?
The canonical SMILES for 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide is CCOc1cc(C(=O)NCCN(CC)c2cccc(C)c2)ccc1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide?
The InChIKey is AGYORZZJXIIAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-4-32(21-8-6-7-18(3)15-21)14-13-29-27(33)19-9-11-22(25(16-19)34-5-2)26-30-23-12-10-20(28)17-24(23)31-26/h6-12,15-17H,4-5,13-14H2,1-3H3,(H,29,33)(H,30,31).
What are the key properties of 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide?
4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide has a molecular weight of 477.01 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1H-benzimidazol-2-yl)-3-ethoxy-N-[2-(N-ethyl-3-methylanilino)ethyl]benzamide is sourced from PubChem (CID 44535381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).