N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline

C20H27N3O — CID 14117080

IUPACN-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
SMILESCNc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-21-18-7-5-10-20(17-18)24-16-6-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3
InChIKeyYCFDOSRBVXAJOL-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.32
Rot. Bonds7

About N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline

N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline (PubChem CID 14117080) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound NameN-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
PubChem CID14117080
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline
SMILESCNc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C20H27N3O/c1-21-18-7-5-10-20(17-18)24-16-6-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3
InChIKeyYCFDOSRBVXAJOL-UHFFFAOYSA-N
XLogP3.32
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline (CID 14117080) is N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline is CNc1cccc(OCCCN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
The InChIKey is YCFDOSRBVXAJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-21-18-7-5-10-20(17-18)24-16-6-11-22-12-14-23(15-13-22)19-8-3-2-4-9-19/h2-5,7-10,17,21H,6,11-16H2,1H3.
What are the key properties of N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline?
N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline has a molecular weight of 325.46 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(4-phenylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 14117080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).