N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide

C18H23N3O2 — CID 108542314

IUPACN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide
SMILESCC(C)(C)C(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)17(23)20-11-10-19-16(22)14-6-8-15(9-7-14)21-12-4-5-13-21/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyYEZQIXXHXNVKCY-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.37
Rot. Bonds5

About N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide

N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide (PubChem CID 108542314) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide
PubChem CID108542314
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide
SMILESCC(C)(C)C(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C18H23N3O2/c1-18(2,3)17(23)20-11-10-19-16(22)14-6-8-15(9-7-14)21-12-4-5-13-21/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyYEZQIXXHXNVKCY-UHFFFAOYSA-N
XLogP2.37
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]pyridine-4-carboxamide
CID 108542296
4-phenyl-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538421
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
N-tert-butyl-4-pyrrol-1-ylbenzamide
CID 51261804
4-pyrrol-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 27770345
2-methoxy-N-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethyl]benzamide
CID 108538081
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
N-[2-(4-fluorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9402673
N-[2-(4-fluorophenyl)-2-hydroxypropyl]-4-pyrrol-1-ylbenzamide
CID 110308956
N-[3-[(4-pyrrol-1-ylbenzoyl)amino]propyl]pyridine-3-carboxamide
CID 108926632
ethyl 4-oxo-4-[2-[(4-pyrrol-1-ylbenzoyl)amino]ethylamino]butanoate
CID 108573499

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide?
The IUPAC name of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide (CID 108542314) is N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide.
What is the SMILES notation for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide?
The canonical SMILES for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide is CC(C)(C)C(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1.
What is the InChIKey of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide?
The InChIKey is YEZQIXXHXNVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-18(2,3)17(23)20-11-10-19-16(22)14-6-8-15(9-7-14)21-12-4-5-13-21/h4-9,12-13H,10-11H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide?
N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide has a molecular weight of 313.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethylpropanoylamino)ethyl]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 108542314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).