4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C17H26N4O — CID 97097305

IUPAC4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC[C@@H]1CN(C(C)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H26N4O/c1-5-14-11-21(13(3)22)7-6-17(14)19-10-15-8-16(9-18)20(4)12(15)2/h8,14,17,19H,5-7,10-11H2,1-4H3/t14-,17-/m1/s1
InChIKeyZPZXRLFUJWQHGP-RHSMWYFYSA-N
MW302.42 g/mol
LogP1.94
Rot. Bonds4

About 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 97097305) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID97097305
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCC[C@@H]1CN(C(C)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C
InChIInChI=1S/C17H26N4O/c1-5-14-11-21(13(3)22)7-6-17(14)19-10-15-8-16(9-18)20(4)12(15)2/h8,14,17,19H,5-7,10-11H2,1-4H3/t14-,17-/m1/s1
InChIKeyZPZXRLFUJWQHGP-RHSMWYFYSA-N
XLogP1.94
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile with MolForge

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Related Compounds

1,5-dimethyl-4-[[[(3S,4R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]pyrrole-2-carbonitrile
CID 95780706
4-[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile;hydrochloride
CID 47052603
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[(3S,4S)-3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 97097300
1-[3-ethyl-4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]ethanone
CID 71927424
1-[(3R,4S)-3-ethyl-4-[(5-methylfuran-2-yl)methylamino]piperidin-1-yl]ethanone
CID 97097423
1,5-dimethyl-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]pyrrole-2-carbonitrile
CID 115610921
1-[(3S,4S)-4-[(5-chlorofuran-2-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097440
1,5-dimethyl-4-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]pyrrole-2-carbonitrile
CID 115581332
4-[(cyclopent-3-en-1-ylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115696433
4-[[[(1S,5S)-3-cyclopropyl-3-azabicyclo[3.3.1]nonan-9-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 124881502

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 97097305) is 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is CC[C@@H]1CN(C(C)=O)CC[C@H]1NCc1cc(C#N)n(C)c1C.
What is the InChIKey of 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is ZPZXRLFUJWQHGP-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-5-14-11-21(13(3)22)7-6-17(14)19-10-15-8-16(9-18)20(4)12(15)2/h8,14,17,19H,5-7,10-11H2,1-4H3/t14-,17-/m1/s1.
What are the key properties of 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 302.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,4R)-1-acetyl-3-ethylpiperidin-4-yl]amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 97097305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).