1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea

C27H34N6O2 — CID 121470990

IUPAC1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
SMILESCOc1ccc(CC(NC(=O)NC2CC(C)(C)NC(C)(C)C2)c2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C27H34N6O2/c1-26(2)14-19(15-27(3,4)33-26)29-25(34)32-23(12-17-6-9-20(35-5)10-7-17)24-30-21-11-8-18(16-28)13-22(21)31-24/h6-11,13,19,23,33H,12,14-15H2,1-5H3,(H,30,31)(H2,29,32,34)
InChIKeyLDNDRPKDXIDEOF-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.34
Rot. Bonds6

About 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea

1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea (PubChem CID 121470990) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
PubChem CID121470990
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
SMILESCOc1ccc(CC(NC(=O)NC2CC(C)(C)NC(C)(C)C2)c2nc3ccc(C#N)cc3[nH]2)cc1
InChIInChI=1S/C27H34N6O2/c1-26(2)14-19(15-27(3,4)33-26)29-25(34)32-23(12-17-6-9-20(35-5)10-7-17)24-30-21-11-8-18(16-28)13-22(21)31-24/h6-11,13,19,23,33H,12,14-15H2,1-5H3,(H,30,31)(H2,29,32,34)
InChIKeyLDNDRPKDXIDEOF-UHFFFAOYSA-N
XLogP4.34
TPSA114.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The IUPAC name of 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea (CID 121470990) is 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The canonical SMILES for 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea is COc1ccc(CC(NC(=O)NC2CC(C)(C)NC(C)(C)C2)c2nc3ccc(C#N)cc3[nH]2)cc1.
What is the InChIKey of 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
The InChIKey is LDNDRPKDXIDEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-26(2)14-19(15-27(3,4)33-26)29-25(34)32-23(12-17-6-9-20(35-5)10-7-17)24-30-21-11-8-18(16-28)13-22(21)31-24/h6-11,13,19,23,33H,12,14-15H2,1-5H3,(H,30,31)(H2,29,32,34).
What are the key properties of 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea?
1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea has a molecular weight of 474.61 g/mol, XLogP of 4.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-cyano-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea is sourced from PubChem (CID 121470990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).