N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride

C25H31Cl2N3 — CID 3040728

IUPACN-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3.2ClH/c1-4-11-23(12-5-1)27-21-19-26(20-22-27)17-10-18-28(24-13-6-2-7-14-24)25-15-8-3-9-16-25;;/h1-9,11-16H,10,17-22H2;2*1H
InChIKeyNNZZLQGGKROTPO-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.88
Rot. Bonds7

About N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride

N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride (PubChem CID 3040728) has the molecular formula C25H31Cl2N3 and a molecular weight of 444.45 g/mol. Its IUPAC name is N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride.

Molecular Properties

Compound NameN-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride
PubChem CID3040728
Molecular FormulaC25H31Cl2N3
Molecular Weight444.45 g/mol
Exact Mass443.19
IUPAC NameN-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride
SMILESCl.Cl.c1ccc(N2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H29N3.2ClH/c1-4-11-23(12-5-1)27-21-19-26(20-22-27)17-10-18-28(24-13-6-2-7-14-24)25-15-8-3-9-16-25;;/h1-9,11-16H,10,17-22H2;2*1H
InChIKeyNNZZLQGGKROTPO-UHFFFAOYSA-N
XLogP5.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride?
The IUPAC name of N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride (CID 3040728) is N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride.
What is the SMILES notation for N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride?
The canonical SMILES for N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride is Cl.Cl.c1ccc(N2CCN(CCCN(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride?
The InChIKey is NNZZLQGGKROTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3.2ClH/c1-4-11-23(12-5-1)27-21-19-26(20-22-27)17-10-18-28(24-13-6-2-7-14-24)25-15-8-3-9-16-25;;/h1-9,11-16H,10,17-22H2;2*1H.
What are the key properties of N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride?
N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride has a molecular weight of 444.45 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]aniline;dihydrochloride is sourced from PubChem (CID 3040728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).