4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide

C16H25N3O3 — CID 94026516

IUPAC4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN2CCOCC2)c1C
InChIInChI=1S/C16H25N3O3/c1-10(9-19-5-7-22-8-6-19)17-16(21)15-11(2)14(13(4)20)12(3)18-15/h10,18H,5-9H2,1-4H3,(H,17,21)/t10-/m0/s1
InChIKeyTVFXJYHCDXEPGD-JTQLQIEISA-N
MW307.39 g/mol
LogP1.28
Rot. Bonds5

About 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide

4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 94026516) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID94026516
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN2CCOCC2)c1C
InChIInChI=1S/C16H25N3O3/c1-10(9-19-5-7-22-8-6-19)17-16(21)15-11(2)14(13(4)20)12(3)18-15/h10,18H,5-9H2,1-4H3,(H,17,21)/t10-/m0/s1
InChIKeyTVFXJYHCDXEPGD-JTQLQIEISA-N
XLogP1.28
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide (CID 94026516) is 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)CN2CCOCC2)c1C.
What is the InChIKey of 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is TVFXJYHCDXEPGD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H25N3O3/c1-10(9-19-5-7-22-8-6-19)17-16(21)15-11(2)14(13(4)20)12(3)18-15/h10,18H,5-9H2,1-4H3,(H,17,21)/t10-/m0/s1.
What are the key properties of 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide?
4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 307.39 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,5-dimethyl-N-[(2S)-1-morpholin-4-ylpropan-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 94026516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).