6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one

C21H24ClN3O3 — CID 11516929

IUPAC6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)CCCCNCCc3ccc(O)cc3Cl)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-25-19-8-6-15(12-18(19)24-21(25)28)20(27)4-2-3-10-23-11-9-14-5-7-16(26)13-17(14)22/h5-8,12-13,23,26H,2-4,9-11H2,1H3,(H,24,28)
InChIKeyIQAGFJYPYUNQHP-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.41
Rot. Bonds9

About 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one

6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 11516929) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID11516929
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(=O)CCCCNCCc3ccc(O)cc3Cl)ccc21
InChIInChI=1S/C21H24ClN3O3/c1-25-19-8-6-15(12-18(19)24-21(25)28)20(27)4-2-3-10-23-11-9-14-5-7-16(26)13-17(14)22/h5-8,12-13,23,26H,2-4,9-11H2,1H3,(H,24,28)
InChIKeyIQAGFJYPYUNQHP-UHFFFAOYSA-N
XLogP3.41
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.41
H-Bond Donors ≤ 53
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 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one (CID 11516929) is 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(C(=O)CCCCNCCc3ccc(O)cc3Cl)ccc21.
What is the InChIKey of 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is IQAGFJYPYUNQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-25-19-8-6-15(12-18(19)24-21(25)28)20(27)4-2-3-10-23-11-9-14-5-7-16(26)13-17(14)22/h5-8,12-13,23,26H,2-4,9-11H2,1H3,(H,24,28).
What are the key properties of 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one?
6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 401.89 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(2-chloro-4-hydroxyphenyl)ethylamino]pentanoyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 11516929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).