N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride

C30H40ClN3 — CID 68629059

IUPACN-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride
SMILESCC1CN(CCCN(c2ccccc2)c2ccccc2)CC(C)N1CCCc1ccccc1.Cl
InChIInChI=1S/C30H39N3.ClH/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30;/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3;1H
InChIKeyPIRNSYWGLZXMCA-UHFFFAOYSA-N
MW478.12 g/mol
LogP6.66
Rot. Bonds10

About N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride

N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride (PubChem CID 68629059) has the molecular formula C30H40ClN3 and a molecular weight of 478.12 g/mol. Its IUPAC name is N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride.

Molecular Properties

Compound NameN-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride
PubChem CID68629059
Molecular FormulaC30H40ClN3
Molecular Weight478.12 g/mol
Exact Mass477.29
IUPAC NameN-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride
SMILESCC1CN(CCCN(c2ccccc2)c2ccccc2)CC(C)N1CCCc1ccccc1.Cl
InChIInChI=1S/C30H39N3.ClH/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30;/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3;1H
InChIKeyPIRNSYWGLZXMCA-UHFFFAOYSA-N
XLogP6.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.12
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-(dimethylamino)-1-(3-phenylpropyl)pyrrolidin-3-ol
CID 133113656
(3R,5S)-1-(3-phenylpropyl)piperidine-3,5-diamine
CID 118550630
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
1-[3-(N-phenylanilino)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70230026
(5R)-3,5-dimethyl-1-[3-(3-phenylpropoxy)propyl]piperidine
CID 58747936
[5-methyl-1-(3-phenylpropyl)pyrrolidin-3-yl]methanamine
CID 113319943
(E)-1-[(2R,6S)-2,6-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]-3-ethoxyprop-2-en-1-one
CID 70631711
(3aS,6aR)-2-methyl-5-(2-phenylethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 118534999
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
(3R)-N-methyl-1-(3-phenylpropyl)pyrrolidin-3-amine
CID 142940640
1-[4-(N-phenylanilino)butyl]piperidin-4-ol
CID 59372998
9-methyl-7-(3-phenylpropyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
CID 57036225

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride?
The IUPAC name of N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride (CID 68629059) is N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride.
What is the SMILES notation for N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride?
The canonical SMILES for N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride is CC1CN(CCCN(c2ccccc2)c2ccccc2)CC(C)N1CCCc1ccccc1.Cl.
What is the InChIKey of N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride?
The InChIKey is PIRNSYWGLZXMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3.ClH/c1-26-24-31(25-27(2)32(26)22-12-16-28-14-6-3-7-15-28)21-13-23-33(29-17-8-4-9-18-29)30-19-10-5-11-20-30;/h3-11,14-15,17-20,26-27H,12-13,16,21-25H2,1-2H3;1H.
What are the key properties of N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride?
N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride has a molecular weight of 478.12 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-dimethyl-4-(3-phenylpropyl)piperazin-1-yl]propyl]-N-phenylaniline;hydrochloride is sourced from PubChem (CID 68629059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).