4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile

C17H19N3O3 — CID 100774825

IUPAC4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
SMILESCCCCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3/c1-2-3-4-7-20-12(10-18)8-14(19)17(20)23-13-5-6-15-16(9-13)22-11-21-15/h5-6,8-9H,2-4,7,11,19H2,1H3
InChIKeyVYGLLMQCDPEJTP-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.65
Rot. Bonds6

About 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile

4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile (PubChem CID 100774825) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
PubChem CID100774825
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile
SMILESCCCCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19N3O3/c1-2-3-4-7-20-12(10-18)8-14(19)17(20)23-13-5-6-15-16(9-13)22-11-21-15/h5-6,8-9H,2-4,7,11,19H2,1H3
InChIKeyVYGLLMQCDPEJTP-UHFFFAOYSA-N
XLogP3.65
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-butyl-5-phenoxypyrrole-2-carbonitrile
CID 100773287
4-amino-5-(2-chlorophenoxy)-1-propylpyrrole-2-carbonitrile
CID 100773761
3-(1,3-benzodioxol-5-yloxy)benzonitrile
CID 66843549
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
CID 100767517
4-amino-1-butyl-5-chloropyrrole-2-carbonitrile
CID 100775495
4-amino-5-(2-ethoxyethoxy)-1-propylpyrrole-2-carbonitrile
CID 100772841
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
3-(1,3-benzodioxol-5-yloxy)pentanenitrile
CID 43368057
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
2-(1,3-benzodioxol-5-yloxy)-4,5-dimethoxyaniline
CID 83005076
4-amino-1-[(2-fluorophenyl)methyl]-5-(3-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774423

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile (CID 100774825) is 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile is CCCCCn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile?
The InChIKey is VYGLLMQCDPEJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-3-4-7-20-12(10-18)8-14(19)17(20)23-13-5-6-15-16(9-13)22-11-21-15/h5-6,8-9H,2-4,7,11,19H2,1H3.
What are the key properties of 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile?
4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile has a molecular weight of 313.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(1,3-benzodioxol-5-yloxy)-1-pentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100774825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).