4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide

C16H25N3O3 — CID 5104793

IUPAC4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESCCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3O3/c1-2-4-15(20)13-11-14(18-12-13)16(21)17-5-3-6-19-7-9-22-10-8-19/h11-12,18H,2-10H2,1H3,(H,17,21)
InChIKeyXHEAKEWLKMPJAD-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.45
Rot. Bonds8

About 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide

4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 5104793) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID5104793
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide
SMILESCCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H25N3O3/c1-2-4-15(20)13-11-14(18-12-13)16(21)17-5-3-6-19-7-9-22-10-8-19/h11-12,18H,2-10H2,1H3,(H,17,21)
InChIKeyXHEAKEWLKMPJAD-UHFFFAOYSA-N
XLogP1.45
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide (CID 5104793) is 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide is CCCC(=O)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1.
What is the InChIKey of 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is XHEAKEWLKMPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-2-4-15(20)13-11-14(18-12-13)16(21)17-5-3-6-19-7-9-22-10-8-19/h11-12,18H,2-10H2,1H3,(H,17,21).
What are the key properties of 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide?
4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5104793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).