4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide

C19H23N3O3 — CID 94799587

IUPAC4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)c1
InChIInChI=1S/C19H23N3O3/c1-12-10-22(11-13(2)25-12)17-6-4-16(5-7-17)21-19(24)18-8-15(9-20-18)14(3)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyPDPQZYVVGCZQOO-STQMWFEESA-N
MW341.41 g/mol
LogP3.08
Rot. Bonds4

About 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 94799587) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
PubChem CID94799587
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)c1
InChIInChI=1S/C19H23N3O3/c1-12-10-22(11-13(2)25-12)17-6-4-16(5-7-17)21-19(24)18-8-15(9-20-18)14(3)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyPDPQZYVVGCZQOO-STQMWFEESA-N
XLogP3.08
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-2H-benzotriazole-5-carboxamide
CID 52512892
4-acetyl-N-(4-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 9180228
4-acetyl-N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
CID 24611361
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20630106
4-acetyl-N-(3-chloro-4-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide
CID 86830483
4-acetyl-N-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrrole-2-carboxamide
CID 9073769
1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-3-propan-2-ylurea
CID 49283001
4-bromo-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564930
5-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-2-chlorobenzoic acid
CID 60862715
4-(2,6-dimethylmorpholin-4-yl)-N-quinolin-3-ylbenzamide
CID 10406295
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 49202639
3-[2-(cyclopropylamino)-1,3-thiazol-4-yl]-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]benzamide
CID 142392077

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide (CID 94799587) is 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)Nc2ccc(N3C[C@H](C)O[C@@H](C)C3)cc2)c1.
What is the InChIKey of 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PDPQZYVVGCZQOO-STQMWFEESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-10-22(11-13(2)25-12)17-6-4-16(5-7-17)21-19(24)18-8-15(9-20-18)14(3)23/h4-9,12-13,20H,10-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1.
What are the key properties of 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 94799587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).