3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium

C21H27N4O2+ — CID 9114712

IUPAC3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
SMILESCOc1ccccc1NC(=O)C[C@H](C)[NH2+]CCCn1cnc2ccccc21
InChIInChI=1S/C21H26N4O2/c1-16(14-21(26)24-18-9-4-6-11-20(18)27-2)22-12-7-13-25-15-23-17-8-3-5-10-19(17)25/h3-6,8-11,15-16,22H,7,12-14H2,1-2H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyPALMEPOMBAEXSG-INIZCTEOSA-O
MW367.47 g/mol
LogP2.42
Rot. Bonds9

About 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium

3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium (PubChem CID 9114712) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
PubChem CID9114712
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium
SMILESCOc1ccccc1NC(=O)C[C@H](C)[NH2+]CCCn1cnc2ccccc21
InChIInChI=1S/C21H26N4O2/c1-16(14-21(26)24-18-9-4-6-11-20(18)27-2)22-12-7-13-25-15-23-17-8-3-5-10-19(17)25/h3-6,8-11,15-16,22H,7,12-14H2,1-2H3,(H,24,26)/p+1/t16-/m0/s1
InChIKeyPALMEPOMBAEXSG-INIZCTEOSA-O
XLogP2.42
TPSA72.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[[(2R)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azaniumyl]propyl]azanium
CID 9113103
[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]-methylazanium
CID 9396224
3-(benzimidazol-1-yl)-N-[2-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 60554892
1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 16994969
3-(benzimidazol-1-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 36842808
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736
N-[3-(benzimidazol-1-yl)propyl]-2-propan-2-yloxyacetamide
CID 47412640
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methoxyphenyl)propanamide
CID 6494608
3-(benzimidazol-1-yl)-N-(2-ethoxy-3-pyridinyl)propanamide
CID 34879800
4-amino-N-[3-(benzimidazol-1-yl)propyl]-3-methoxybutanamide;dihydrochloride
CID 120594808
2-[[2-(2-methoxyanilino)-2-oxoethyl]disulfanyl]-N-(2-methoxyphenyl)acetamide
CID 2346844
N-[3-(benzimidazol-1-yl)propyl]-2-(2-fluorophenoxy)acetamide
CID 51214747

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The IUPAC name of 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium (CID 9114712) is 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium.
What is the SMILES notation for 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The canonical SMILES for 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium is COc1ccccc1NC(=O)C[C@H](C)[NH2+]CCCn1cnc2ccccc21.
What is the InChIKey of 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
The InChIKey is PALMEPOMBAEXSG-INIZCTEOSA-O. The full InChI is InChI=1S/C21H26N4O2/c1-16(14-21(26)24-18-9-4-6-11-20(18)27-2)22-12-7-13-25-15-23-17-8-3-5-10-19(17)25/h3-6,8-11,15-16,22H,7,12-14H2,1-2H3,(H,24,26)/p+1/t16-/m0/s1.
What are the key properties of 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium?
3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium has a molecular weight of 367.47 g/mol, XLogP of 2.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)propyl-[(2S)-4-(2-methoxyanilino)-4-oxobutan-2-yl]azanium is sourced from PubChem (CID 9114712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).