[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

C29H25N3O4 — CID 23831990

IUPAC[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H25N3O4/c1-3-26(28(33)32-23-10-6-8-18-7-4-5-9-22(18)23)36-29(34)20-13-16-24-25(17-20)31-27(30-24)19-11-14-21(35-2)15-12-19/h4-17,26H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJSHWZKQUKQRHQI-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.97
Rot. Bonds7

About [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate

[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (PubChem CID 23831990) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
PubChem CID23831990
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
SMILESCCC(OC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C29H25N3O4/c1-3-26(28(33)32-23-10-6-8-18-7-4-5-9-22(18)23)36-29(34)20-13-16-24-25(17-20)31-27(30-24)19-11-14-21(35-2)15-12-19/h4-17,26H,3H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyJSHWZKQUKQRHQI-UHFFFAOYSA-N
XLogP5.97
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23972299
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23972252
[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23888195
[1-(2-ethyl-6-methylanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23774111
[1-(3,4-dichloroanilino)-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972188
methyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 1229665
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23972297
[1-(2-methoxyanilino)-1-oxobutan-2-yl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23888258
[1-[(5-chloro-2-pyridinyl)amino]-1-oxobutan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23774229
[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 23744672
ethyl 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate;dihydrate
CID 134694491
[1-(2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23999680

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate (CID 23831990) is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is CCC(OC(=O)c1ccc2nc(-c3ccc(OC)cc3)[nH]c2c1)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
The InChIKey is JSHWZKQUKQRHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-3-26(28(33)32-23-10-6-8-18-7-4-5-9-22(18)23)36-29(34)20-13-16-24-25(17-20)31-27(30-24)19-11-14-21(35-2)15-12-19/h4-17,26H,3H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate?
[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 23831990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).