4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

C18H29N3O — CID 70754857

IUPAC4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C
InChIInChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3
InChIKeyAMGSMDDTNVBYFN-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.82
Rot. Bonds5

About 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile

4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (PubChem CID 70754857) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
PubChem CID70754857
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
SMILESCc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C
InChIInChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3
InChIKeyAMGSMDDTNVBYFN-UHFFFAOYSA-N
XLogP2.82
TPSA52.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 95875946
4-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 56891630
1,5-dimethyl-4-[[4-(piperidine-1-carbonyl)piperidin-1-yl]methyl]pyrrole-2-carbonitrile
CID 70754867
4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 131934932
4-[[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile;formic acid
CID 154908368
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 103631677
4-[(1-cyclopropylethylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572947
1,5-dimethyl-4-[[4-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]methyl]pyrrole-2-carbonitrile
CID 139599699
3-methyl-1-[1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]butan-1-ol
CID 70749351
4-[(cyclopropylamino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
CID 115572535
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
1,5-dimethyl-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrrole-2-carbonitrile
CID 115573354

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The IUPAC name of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile (CID 70754857) is 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The canonical SMILES for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is Cc1c(CN2CCC(C(O)CC(C)C)CC2)cc(C#N)n1C.
What is the InChIKey of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
The InChIKey is AMGSMDDTNVBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-13(2)9-18(22)15-5-7-21(8-6-15)12-16-10-17(11-19)20(4)14(16)3/h10,13,15,18,22H,5-9,12H2,1-4H3.
What are the key properties of 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile?
4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile has a molecular weight of 303.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonitrile is sourced from PubChem (CID 70754857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).