3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one

C18H18ClN3O3 — CID 11035765

IUPAC3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H18ClN3O3/c19-13-9-17-16(24-11-25-17)8-12(13)10-20-6-3-7-22-15-5-2-1-4-14(15)21-18(22)23/h1-2,4-5,8-9,20H,3,6-7,10-11H2,(H,21,23)
InChIKeyPXWAOPCHLIOXQZ-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.89
Rot. Bonds6

About 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one

3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one (PubChem CID 11035765) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one
PubChem CID11035765
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H18ClN3O3/c19-13-9-17-16(24-11-25-17)8-12(13)10-20-6-3-7-22-15-5-2-1-4-14(15)21-18(22)23/h1-2,4-5,8-9,20H,3,6-7,10-11H2,(H,21,23)
InChIKeyPXWAOPCHLIOXQZ-UHFFFAOYSA-N
XLogP2.89
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one (CID 11035765) is 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one?
The InChIKey is PXWAOPCHLIOXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-13-9-17-16(24-11-25-17)8-12(13)10-20-6-3-7-22-15-5-2-1-4-14(15)21-18(22)23/h1-2,4-5,8-9,20H,3,6-7,10-11H2,(H,21,23).
What are the key properties of 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one?
3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one has a molecular weight of 359.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11035765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).