N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline

C30H39N3O — CID 54249557

IUPACN,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline
SMILESCCN(CC)c1ccc(CC(Cc2ccccc2OCc2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C30H39N3O/c1-3-32(4-2)28-16-14-25(15-17-28)22-29(33-20-18-31-19-21-33)23-27-12-8-9-13-30(27)34-24-26-10-6-5-7-11-26/h5-17,29,31H,3-4,18-24H2,1-2H3
InChIKeyQVUGJQRGUKQDCO-UHFFFAOYSA-N
MW457.66 g/mol
LogP5.17
Rot. Bonds11

About N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline

N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline (PubChem CID 54249557) has the molecular formula C30H39N3O and a molecular weight of 457.66 g/mol. Its IUPAC name is N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline
PubChem CID54249557
Molecular FormulaC30H39N3O
Molecular Weight457.66 g/mol
Exact Mass457.31
IUPAC NameN,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline
SMILESCCN(CC)c1ccc(CC(Cc2ccccc2OCc2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C30H39N3O/c1-3-32(4-2)28-16-14-25(15-17-28)22-29(33-20-18-31-19-21-33)23-27-12-8-9-13-30(27)34-24-26-10-6-5-7-11-26/h5-17,29,31H,3-4,18-24H2,1-2H3
InChIKeyQVUGJQRGUKQDCO-UHFFFAOYSA-N
XLogP5.17
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline?
The IUPAC name of N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline (CID 54249557) is N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline?
The canonical SMILES for N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline is CCN(CC)c1ccc(CC(Cc2ccccc2OCc2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline?
The InChIKey is QVUGJQRGUKQDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O/c1-3-32(4-2)28-16-14-25(15-17-28)22-29(33-20-18-31-19-21-33)23-27-12-8-9-13-30(27)34-24-26-10-6-5-7-11-26/h5-17,29,31H,3-4,18-24H2,1-2H3.
What are the key properties of N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline?
N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline has a molecular weight of 457.66 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-(2-phenylmethoxyphenyl)-2-piperazin-1-ylpropyl]aniline is sourced from PubChem (CID 54249557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).