methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate

C18H18N4O3 — CID 68792716

IUPACmethyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(NC(=O)c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-25-16(23)9-10-22-15-8-3-2-7-14(15)20-18(22)21-17(24)12-5-4-6-13(19)11-12/h2-8,11H,9-10,19H2,1H3,(H,20,21,24)
InChIKeyVHVQCEXBLRRMBR-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.43
Rot. Bonds5

About methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate

methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate (PubChem CID 68792716) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
PubChem CID68792716
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(NC(=O)c2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C18H18N4O3/c1-25-16(23)9-10-22-15-8-3-2-7-14(15)20-18(22)21-17(24)12-5-4-6-13(19)11-12/h2-8,11H,9-10,19H2,1H3,(H,20,21,24)
InChIKeyVHVQCEXBLRRMBR-UHFFFAOYSA-N
XLogP2.43
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1-methylbenzimidazol-2-yl)benzamide
CID 110474422
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
3-methyl-N-(1-propylbenzimidazol-2-yl)benzamide
CID 8914480
3-chloro-N-(1-propylbenzimidazol-2-yl)benzamide
CID 4800861
2-[(3-aminobenzoyl)amino]-3-(3-methoxypropyl)benzimidazole-4-carboxamide
CID 70312601
3-[[1-(6-bromohexyl)benzimidazol-2-yl]carbamoyl]benzoic acid
CID 172789945
N-(1-octylbenzimidazol-2-yl)benzamide
CID 21449929
ethyl 3-[2-(propylamino)benzimidazol-1-yl]propanoate
CID 82359735
3-ethoxy-N-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]benzamide
CID 35592391
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(methylsulfonylmethyl)benzamide
CID 46823553
N-[1-(2-methoxyethyl)benzimidazol-2-yl]-1H-indazole-5-carboxamide
CID 154795635
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate (CID 68792716) is methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate is COC(=O)CCn1c(NC(=O)c2cccc(N)c2)nc2ccccc21.
What is the InChIKey of methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate?
The InChIKey is VHVQCEXBLRRMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-16(23)9-10-22-15-8-3-2-7-14(15)20-18(22)21-17(24)12-5-4-6-13(19)11-12/h2-8,11H,9-10,19H2,1H3,(H,20,21,24).
What are the key properties of methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate?
methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate has a molecular weight of 338.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(3-aminobenzoyl)amino]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 68792716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).