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

C24H25N5O2 — CID 100771891

IUPAC4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H25N5O2/c1-17-2-4-18(5-3-17)15-29-20(14-25)12-21(26)24(29)28-10-8-27(9-11-28)19-6-7-22-23(13-19)31-16-30-22/h2-7,12-13H,8-11,15-16,26H2,1H3
InChIKeyBUEXSRZLNLDHND-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.35
Rot. Bonds4

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

4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 100771891) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
PubChem CID100771891
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
SMILESCc1ccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C24H25N5O2/c1-17-2-4-18(5-3-17)15-29-20(14-25)12-21(26)24(29)28-10-8-27(9-11-28)19-6-7-22-23(13-19)31-16-30-22/h2-7,12-13H,8-11,15-16,26H2,1H3
InChIKeyBUEXSRZLNLDHND-UHFFFAOYSA-N
XLogP3.35
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.35
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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Related Compounds

4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
CID 100771845
4-amino-5-(4-benzylpiperazin-1-yl)-1-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100772006
4-amino-1-ethyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyrrole-2-carbonitrile
CID 100771687
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399630
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218
4-amino-1-(1,3-benzodioxol-5-yl)piperidine-4-carbonitrile
CID 117013108
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35869346
1-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)triazole-4-carbonitrile
CID 82196931
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-methylphenyl)methylsulfonyl]piperazine
CID 110363964
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 171999088
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile (CID 100771891) is 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is Cc1ccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is BUEXSRZLNLDHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-2-4-18(5-3-17)15-29-20(14-25)12-21(26)24(29)28-10-8-27(9-11-28)19-6-7-22-23(13-19)31-16-30-22/h2-7,12-13H,8-11,15-16,26H2,1H3.
What are the key properties of 4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile?
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 415.50 g/mol, XLogP of 3.35, 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-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 100771891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).