3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline

C18H29N3O — CID 171547112

IUPAC3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2OCCC2CCCC2)CC1
InChIInChI=1S/C18H29N3O/c1-20-9-11-21(12-10-20)17-7-6-16(19)14-18(17)22-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13,19H2,1H3
InChIKeyOGDGYZPUOZKZRE-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.98
Rot. Bonds5

About 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline

3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline (PubChem CID 171547112) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline
PubChem CID171547112
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline
SMILESCN1CCN(c2ccc(N)cc2OCCC2CCCC2)CC1
InChIInChI=1S/C18H29N3O/c1-20-9-11-21(12-10-20)17-7-6-16(19)14-18(17)22-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13,19H2,1H3
InChIKeyOGDGYZPUOZKZRE-UHFFFAOYSA-N
XLogP2.98
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline 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-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline (CID 171547112) is 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline is CN1CCN(c2ccc(N)cc2OCCC2CCCC2)CC1.
What is the InChIKey of 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is OGDGYZPUOZKZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-20-9-11-21(12-10-20)17-7-6-16(19)14-18(17)22-13-8-15-4-2-3-5-15/h6-7,14-15H,2-5,8-13,19H2,1H3.
What are the key properties of 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline?
3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 303.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylethoxy)-4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 171547112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).