2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

C30H31N7O3 — CID 3191753

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)c1
InChIInChI=1S/C30H31N7O3/c1-20-9-7-10-21(17-20)37(27(38)19-36-26-15-6-4-13-24(26)33-34-36)28(30(39)31-18-22-11-8-16-40-22)29-32-23-12-3-5-14-25(23)35(29)2/h3-7,9-10,12-15,17,22,28H,8,11,16,18-19H2,1-2H3,(H,31,39)
InChIKeyICVZXXSPZOLGBQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.70
Rot. Bonds8

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3191753) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3191753
Molecular FormulaC30H31N7O3
Molecular Weight537.62 g/mol
Exact Mass537.25
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)c1
InChIInChI=1S/C30H31N7O3/c1-20-9-7-10-21(17-20)37(27(38)19-36-26-15-6-4-13-24(26)33-34-36)28(30(39)31-18-22-11-8-16-40-22)29-32-23-12-3-5-14-25(23)35(29)2/h3-7,9-10,12-15,17,22,28H,8,11,16,18-19H2,1-2H3,(H,31,39)
InChIKeyICVZXXSPZOLGBQ-UHFFFAOYSA-N
XLogP3.70
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[2-(benzotriazol-1-yl)acetyl]-[(1S)-1-(1-methylbenzimidazol-2-yl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]amino]benzoate
CID 98098908
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191586
(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-(1-methylbenzimidazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098542
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25313131
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312827
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3,4-dimethoxyanilino)-2-(2-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098879
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3191743
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1441993
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098729
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)acetamide
CID 98098730
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98098022

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 3191753) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1cccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCC2CCCO2)c2nc3ccccc3n2C)c1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is ICVZXXSPZOLGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-20-9-7-10-21(17-20)37(27(38)19-36-26-15-6-4-13-24(26)33-34-36)28(30(39)31-18-22-11-8-16-40-22)29-32-23-12-3-5-14-25(23)35(29)2/h3-7,9-10,12-15,17,22,28H,8,11,16,18-19H2,1-2H3,(H,31,39).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 537.62 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methylanilino)-2-(1-methylbenzimidazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3191753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).