2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid

C25H30N4O4 — CID 172854906

IUPAC2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C25H30N4O4/c1-3-4-5-6-15-33-25(32)28-23(26)18-10-7-17(8-11-18)9-14-22-27-20-16-19(24(30)31)12-13-21(20)29(22)2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,30,31)(H2,26,28,32)
InChIKeyYOHQTZXSCWXSLV-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.69
Rot. Bonds10

About 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid

2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 172854906) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
PubChem CID172854906
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
SMILES[H]/N=C(\NC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C25H30N4O4/c1-3-4-5-6-15-33-25(32)28-23(26)18-10-7-17(8-11-18)9-14-22-27-20-16-19(24(30)31)12-13-21(20)29(22)2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,30,31)(H2,26,28,32)
InChIKeyYOHQTZXSCWXSLV-UHFFFAOYSA-N
XLogP4.69
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 173248718
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
CID 158683599
methyl N-[4-[2-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidoyl]carbamate
CID 173270194
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
ethyl 4-[[2-[2-[amino-[4-(N-octoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxobutanoate
CID 173253241
pentyl N-[4-[3-[1-[3-[4-(N-pentoxycarbonylcarbamimidoyl)phenoxy]propyl]piperidin-4-yl]propoxy]benzenecarboximidoyl]carbamate
CID 140533079
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 175673449
ethyl N-[2-[2-[amino-[4-(N-butoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
CID 173255595
ethyl 2-[[3-[[4-(N-hexadecoxycarbonylcarbamimidoyl)phenyl]methyl]-1-methyl-2-oxoquinoxalin-6-yl]-quinolin-8-ylsulfonylamino]acetate
CID 139912409
6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 15516421
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid (CID 172854906) is 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid is [H]/N=C(\NC(=O)OCCCCCC)c1ccc(CCc2nc3cc(C(=O)O)ccc3n2C)cc1.
What is the InChIKey of 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is YOHQTZXSCWXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-3-4-5-6-15-33-25(32)28-23(26)18-10-7-17(8-11-18)9-14-22-27-20-16-19(24(30)31)12-13-21(20)29(22)2/h7-8,10-13,16H,3-6,9,14-15H2,1-2H3,(H,30,31)(H2,26,28,32).
What are the key properties of 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid?
2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 172854906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).