2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole

C27H31N3 — CID 90941679

IUPAC2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole
SMILESCN1CCN(c2ccccc2CCN2Cc3ccc(-c4ccccc4)cc3C2)CC1
InChIInChI=1S/C27H31N3/c1-28-15-17-30(18-16-28)27-10-6-5-9-23(27)13-14-29-20-25-12-11-24(19-26(25)21-29)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyVBYKIGBBGUEFLU-UHFFFAOYSA-N
MW397.57 g/mol
LogP4.66
Rot. Bonds5

About 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole

2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole (PubChem CID 90941679) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole
PubChem CID90941679
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC Name2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole
SMILESCN1CCN(c2ccccc2CCN2Cc3ccc(-c4ccccc4)cc3C2)CC1
InChIInChI=1S/C27H31N3/c1-28-15-17-30(18-16-28)27-10-6-5-9-23(27)13-14-29-20-25-12-11-24(19-26(25)21-29)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyVBYKIGBBGUEFLU-UHFFFAOYSA-N
XLogP4.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(2-propylphenyl)piperazine
CID 21034052
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
2-(4-methylpiperazin-1-yl)-5-phenylaniline
CID 175786504
1-methyl-4-[(2-methyl-4-phenylphenyl)methyl]piperazine
CID 123373563
N-methoxy-1-[2-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 117343517
4-[3-[2-[4-[2-(3-morpholin-4-ylpropyl)phenyl]piperazin-1-yl]phenyl]propyl]morpholine
CID 170869798
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]morpholine
CID 167847529
1-[2-(2-piperidin-1-ylphenyl)ethyl]piperazine
CID 117436771
1-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]-4-methylpiperazine
CID 166093263
2-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 63059430
1-methyl-4-[2-(piperidin-4-ylmethyl)phenyl]piperazine
CID 117436744

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole?
The IUPAC name of 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole (CID 90941679) is 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole.
What is the SMILES notation for 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole?
The canonical SMILES for 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole is CN1CCN(c2ccccc2CCN2Cc3ccc(-c4ccccc4)cc3C2)CC1.
What is the InChIKey of 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole?
The InChIKey is VBYKIGBBGUEFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3/c1-28-15-17-30(18-16-28)27-10-6-5-9-23(27)13-14-29-20-25-12-11-24(19-26(25)21-29)22-7-3-2-4-8-22/h2-12,19H,13-18,20-21H2,1H3.
What are the key properties of 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole?
2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole has a molecular weight of 397.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole is sourced from PubChem (CID 90941679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).