3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile

C21H23N3O2 — CID 70131491

IUPAC3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile
SMILESCc1cc(C(CN)c2cc(C#N)ccc2O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C21H23N3O2/c1-14-10-16(5-6-17(14)21(26)24-8-2-3-9-24)19(13-23)18-11-15(12-22)4-7-20(18)25/h4-7,10-11,19,25H,2-3,8-9,13,23H2,1H3
InChIKeySXMZGIRKVRVEJW-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.90
Rot. Bonds4

About 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile

3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile (PubChem CID 70131491) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile
PubChem CID70131491
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile
SMILESCc1cc(C(CN)c2cc(C#N)ccc2O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C21H23N3O2/c1-14-10-16(5-6-17(14)21(26)24-8-2-3-9-24)19(13-23)18-11-15(12-22)4-7-20(18)25/h4-7,10-11,19,25H,2-3,8-9,13,23H2,1H3
InChIKeySXMZGIRKVRVEJW-UHFFFAOYSA-N
XLogP2.90
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile (CID 70131491) is 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile is Cc1cc(C(CN)c2cc(C#N)ccc2O)ccc1C(=O)N1CCCC1.
What is the InChIKey of 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile?
The InChIKey is SXMZGIRKVRVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-10-16(5-6-17(14)21(26)24-8-2-3-9-24)19(13-23)18-11-15(12-22)4-7-20(18)25/h4-7,10-11,19,25H,2-3,8-9,13,23H2,1H3.
What are the key properties of 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile?
3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile has a molecular weight of 349.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]ethyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 70131491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).