4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile

C18H23N3O2 — CID 100769894

IUPAC4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCOc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1
InChIInChI=1S/C18H23N3O2/c1-13(2)10-18-17(20)11-14(12-19)21(18)8-9-23-16-6-4-15(22-3)5-7-16/h4-7,11,13H,8-10,20H2,1-3H3
InChIKeyNAKIYPATKBGTLD-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.23
Rot. Bonds7

About 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile

4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile (PubChem CID 100769894) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
PubChem CID100769894
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
SMILESCOc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1
InChIInChI=1S/C18H23N3O2/c1-13(2)10-18-17(20)11-14(12-19)21(18)8-9-23-16-6-4-15(22-3)5-7-16/h4-7,11,13H,8-10,20H2,1-3H3
InChIKeyNAKIYPATKBGTLD-UHFFFAOYSA-N
XLogP3.23
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
CID 100767517
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
1-[2-(4-methoxyphenoxy)ethyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 82124655
4-amino-1-(2-methoxyethyl)-5-[(3-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100767744
4-amino-1-(2-methoxyethyl)-5-(4-methylphenoxy)pyrrole-2-carbonitrile
CID 100773744
1-[2-(4-methylphenoxy)ethyl]-5-(2-methylpropyl)triazole-4-carbonitrile
CID 82209175

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile (CID 100769894) is 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile is COc1ccc(OCCn2c(C#N)cc(N)c2CC(C)C)cc1.
What is the InChIKey of 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile?
The InChIKey is NAKIYPATKBGTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(2)10-18-17(20)11-14(12-19)21(18)8-9-23-16-6-4-15(22-3)5-7-16/h4-7,11,13H,8-10,20H2,1-3H3.
What are the key properties of 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile?
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 100769894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).