4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile

C18H23N3O — CID 100768502

IUPAC4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O/c1-3-4-5-6-18-17(20)11-15(12-19)21(18)13-14-7-9-16(22-2)10-8-14/h7-11H,3-6,13,20H2,1-2H3
InChIKeyCLQGORDLGGPVNX-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.73
Rot. Bonds7

About 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile

4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile (PubChem CID 100768502) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
PubChem CID100768502
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1Cc1ccc(OC)cc1
InChIInChI=1S/C18H23N3O/c1-3-4-5-6-18-17(20)11-15(12-19)21(18)13-14-7-9-16(22-2)10-8-14/h7-11H,3-6,13,20H2,1-2H3
InChIKeyCLQGORDLGGPVNX-UHFFFAOYSA-N
XLogP3.73
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
4-amino-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-pentylpyrrole-2-carbonitrile
CID 100768751
2-butyl-3-[(4-methoxyphenyl)methyl]-5-methylimidazo[4,5-b]pyridin-6-amine
CID 3212346
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100769894
2-(3-amino-5-cyano-2-pentylpyrrol-1-yl)-N-(2-fluorophenyl)acetamide
CID 100769331
4-amino-5-(2-methoxyphenoxy)-1-[(4-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 100774276
methyl 4-[3-amino-1-[(4-chlorophenyl)methyl]-5-cyanopyrrol-2-yl]oxybenzoate
CID 100775050
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
CID 100767517
4-amino-1-(2-methoxyethyl)-5-(4-methoxyphenoxy)pyrrole-2-carbonitrile
CID 100774574
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
4-amino-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-pentylpyrrole-2-carbonitrile
CID 100769071

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile (CID 100768502) is 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile is CCCCCc1c(N)cc(C#N)n1Cc1ccc(OC)cc1.
What is the InChIKey of 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile?
The InChIKey is CLQGORDLGGPVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-4-5-6-18-17(20)11-15(12-19)21(18)13-14-7-9-16(22-2)10-8-14/h7-11H,3-6,13,20H2,1-2H3.
What are the key properties of 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile?
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile has a molecular weight of 297.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100768502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).