2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide

C21H22N8O2 — CID 155083668

IUPAC2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCNC3=NCCN3)ccc21
InChIInChI=1S/C21H22N8O2/c1-29-16-7-6-13(18(30)22-8-9-23-19-24-10-11-25-19)12-15(16)26-20(29)28-21-27-14-4-2-3-5-17(14)31-21/h2-7,12H,8-11H2,1H3,(H,22,30)(H2,23,24,25)(H,26,27,28)
InChIKeyZNLZPAWDNKESNC-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.74
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide

2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 155083668) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID155083668
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCNC3=NCCN3)ccc21
InChIInChI=1S/C21H22N8O2/c1-29-16-7-6-13(18(30)22-8-9-23-19-24-10-11-25-19)12-15(16)26-20(29)28-21-27-14-4-2-3-5-17(14)31-21/h2-7,12H,8-11H2,1H3,(H,22,30)(H2,23,24,25)(H,26,27,28)
InChIKeyZNLZPAWDNKESNC-UHFFFAOYSA-N
XLogP1.74
TPSA121.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083774
2-(1,3-benzoxazol-2-ylamino)-N-(2-hydroxypropoxy)-1-methylbenzimidazole-5-carboxamide
CID 155083808
N-[4-[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazol-5-yl]-4-oxobutyl]propanamide
CID 162033380
N-(2-aminoethyl)-2-(dimethylamino)acetamide;2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carboxylic acid;2-(1,3-benzoxazol-2-ylamino)-1-methyl-N-[2-(propanoylamino)ethyl]benzimidazole-5-carboxamide;tert-butyl N-[2-[[2-(dimethylamino)acetyl]amino]ethyl]carbamate;2-(dimethylamino)acetic acid
CID 158528325
N-(2-methoxyethyl)-1-methyl-2-([1,3]oxazolo[5,4-b]pyridin-2-ylamino)benzimidazole-5-carboxamide
CID 155083567
2-[2-[[2-(1,3-benzoxazol-2-ylamino)-1-methylbenzimidazole-5-carbonyl]amino]ethoxy]ethyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155093886
2-[(6-acetyl-1,3-benzoxazol-2-yl)amino]-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylbenzimidazole-5-carboxamide
CID 155607715
2-[[6-(difluoromethoxy)-1,3-benzoxazol-2-yl]amino]-N-(2-methoxyethyl)-1-methylbenzimidazole-5-carboxamide
CID 155083824
1-methyl-N-(2-methylsulfonylethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
CID 155083834
1-[2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-1-methylbenzimidazol-5-yl]ethanone
CID 159959596
ethyl 2-[2-[[1-methyl-2-[[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carbonyl]amino]ethoxy]acetate
CID 155083820
4-amino-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 139950289

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide (CID 155083668) is 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2nc3ccccc3o2)nc2cc(C(=O)NCCNC3=NCCN3)ccc21.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ZNLZPAWDNKESNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-29-16-7-6-13(18(30)22-8-9-23-19-24-10-11-25-19)12-15(16)26-20(29)28-21-27-14-4-2-3-5-17(14)31-21/h2-7,12H,8-11H2,1H3,(H,22,30)(H2,23,24,25)(H,26,27,28).
What are the key properties of 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide?
2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylamino)-N-[2-(4,5-dihydro-1H-imidazol-2-ylamino)ethyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 155083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).