4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile

C20H25N5O2 — CID 100771845

IUPAC4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
SMILESCC[C@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H25N5O2/c1-3-14(2)25-16(12-21)10-17(22)20(25)24-8-6-23(7-9-24)15-4-5-18-19(11-15)27-13-26-18/h4-5,10-11,14H,3,6-9,13,22H2,1-2H3/t14-/m0/s1
InChIKeyUUCGGBMCXUPPJM-AWEZNQCLSA-N
MW367.45 g/mol
LogP2.97
Rot. Bonds4

About 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile

4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile (PubChem CID 100771845) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
PubChem CID100771845
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
SMILESCC[C@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H25N5O2/c1-3-14(2)25-16(12-21)10-17(22)20(25)24-8-6-23(7-9-24)15-4-5-18-19(11-15)27-13-26-18/h4-5,10-11,14H,3,6-9,13,22H2,1-2H3/t14-/m0/s1
InChIKeyUUCGGBMCXUPPJM-AWEZNQCLSA-N
XLogP2.97
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile (CID 100771845) is 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile is CC[C@H](C)n1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile?
The InChIKey is UUCGGBMCXUPPJM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-3-14(2)25-16(12-21)10-17(22)20(25)24-8-6-23(7-9-24)15-4-5-18-19(11-15)27-13-26-18/h4-5,10-11,14H,3,6-9,13,22H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile?
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile has a molecular weight of 367.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100771845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).