1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one

C20H23N3O — CID 21149589

IUPAC1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(CCCCc2ccccc2N)c2ccccc21
InChIInChI=1S/C20H23N3O/c1-15(2)23-19-13-6-5-12-18(19)22(20(23)24)14-8-7-10-16-9-3-4-11-17(16)21/h3-6,9,11-13H,1,7-8,10,14,21H2,2H3
InChIKeyKXOKTXGVZWJCLC-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one

1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 21149589) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID21149589
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(CCCCc2ccccc2N)c2ccccc21
InChIInChI=1S/C20H23N3O/c1-15(2)23-19-13-6-5-12-18(19)22(20(23)24)14-8-7-10-16-9-3-4-11-17(16)21/h3-6,9,11-13H,1,7-8,10,14,21H2,2H3
InChIKeyKXOKTXGVZWJCLC-UHFFFAOYSA-N
XLogP3.90
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one (CID 21149589) is 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one is C=C(C)n1c(=O)n(CCCCc2ccccc2N)c2ccccc21.
What is the InChIKey of 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is KXOKTXGVZWJCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15(2)23-19-13-6-5-12-18(19)22(20(23)24)14-8-7-10-16-9-3-4-11-17(16)21/h3-6,9,11-13H,1,7-8,10,14,21H2,2H3.
What are the key properties of 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 321.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminophenyl)butyl]-3-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 21149589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).