2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid

C23H27N3O2 — CID 71584654

IUPAC2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1c(N)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27N3O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)26-18-7-6-14(20(27)28)11-17(18)25-21(26)24/h6-7,10-12H,8-9H2,1-5H3,(H2,24,25)(H,27,28)
InChIKeyWWFKXOHNVWKPRM-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.96
Rot. Bonds2

About 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid

2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid (PubChem CID 71584654) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
PubChem CID71584654
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
SMILESCc1cc2c(cc1-n1c(N)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27N3O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)26-18-7-6-14(20(27)28)11-17(18)25-21(26)24/h6-7,10-12H,8-9H2,1-5H3,(H2,24,25)(H,27,28)
InChIKeyWWFKXOHNVWKPRM-UHFFFAOYSA-N
XLogP4.96
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid (CID 71584654) is 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid is Cc1cc2c(cc1-n1c(N)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid?
The InChIKey is WWFKXOHNVWKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-13-10-15-16(23(4,5)9-8-22(15,2)3)12-19(13)26-18-7-6-14(20(27)28)11-17(18)25-21(26)24/h6-7,10-12H,8-9H2,1-5H3,(H2,24,25)(H,27,28).
What are the key properties of 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid?
2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid has a molecular weight of 377.49 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 71584654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).