N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide

C22H26N4O3 — CID 108541335

IUPACN-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H26N4O3/c1-14(2)17-6-4-5-7-20(17)29-15(3)21(27)23-10-11-24-22(28)16-8-9-18-19(12-16)26-13-25-18/h4-9,12-15H,10-11H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyPDBCGPAKBVFMGQ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.00
Rot. Bonds8

About N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide

N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 108541335) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID108541335
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide
SMILESCC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H26N4O3/c1-14(2)17-6-4-5-7-20(17)29-15(3)21(27)23-10-11-24-22(28)16-8-9-18-19(12-16)26-13-25-18/h4-9,12-15H,10-11H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyPDBCGPAKBVFMGQ-UHFFFAOYSA-N
XLogP3.00
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
CID 108539503
3-bromo-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
CID 108539653
N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108541140
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
4-(dimethylamino)-N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]benzamide
CID 108541365
N-[2-[methyl(propan-2-yl)amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 62635083
N-[2-oxo-2-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethylamino]ethyl]benzamide
CID 108539272
N-[2-(4-oxopentanoylamino)ethyl]-3H-benzimidazole-5-carboxamide
CID 108542186
N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]pyrazine-2-carboxamide
CID 108541360
N-(2-methylpropoxy)-3H-benzimidazole-5-carboxamide
CID 113304625
N'-[2-(4-benzoylphenoxy)propanoyl]-3H-benzimidazole-5-carbohydrazide
CID 42910006
(2R)-N-ethyl-2-(2-propan-2-ylphenoxy)propanamide
CID 92685149

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide (CID 108541335) is N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide is CC(Oc1ccccc1C(C)C)C(=O)NCCNC(=O)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is PDBCGPAKBVFMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(2)17-6-4-5-7-20(17)29-15(3)21(27)23-10-11-24-22(28)16-8-9-18-19(12-16)26-13-25-18/h4-9,12-15H,10-11H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide?
N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-propan-2-ylphenoxy)propanoylamino]ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 108541335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).