1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine

C23H25Cl2N3 — CID 5274709

IUPAC1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCc1c(CN2CCN(C)CC2)cc(-c2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C23H25Cl2N3/c1-17-18(16-27-13-11-26(2)12-14-27)15-23(19-7-3-4-8-20(19)24)28(17)22-10-6-5-9-21(22)25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyBZEBEIXMHRCUIL-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.51
Rot. Bonds4

About 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine

1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine (PubChem CID 5274709) has the molecular formula C23H25Cl2N3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
PubChem CID5274709
Molecular FormulaC23H25Cl2N3
Molecular Weight414.38 g/mol
Exact Mass413.14
IUPAC Name1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
SMILESCc1c(CN2CCN(C)CC2)cc(-c2ccccc2Cl)n1-c1ccccc1Cl
InChIInChI=1S/C23H25Cl2N3/c1-17-18(16-27-13-11-26(2)12-14-27)15-23(19-7-3-4-8-20(19)24)28(17)22-10-6-5-9-21(22)25/h3-10,15H,11-14,16H2,1-2H3
InChIKeyBZEBEIXMHRCUIL-UHFFFAOYSA-N
XLogP5.51
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

BM-212
CID 456926
1-((2-chlorophenyl)methyl)-2,5-dimethyl-1H-pyrrole
CID 2442320
Arylpyrazole, 12
CID 44143412
[6-Benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine
CID 15950384
Exo-8-[bis(2-chlorophenyl)methyl]-3-(5-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248791
Exo-8-[bis(2-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248916
Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248919
Exo-8-[bis(2-chlorophenyl)methyl]-3-(6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 44248920
N-((1-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-methyl-1H-pyrrol-3-yl)methyl)cyclopentanamine
CID 45267616
(1S,5R)-8-[bis(2-chlorophenyl)methyl]-N,N-dimethyl-3-pyridin-2-yl-8-azabicyclo[3.2.1]octan-3-amine
CID 76327877
Endo-8-(bis(2-chlorophenyl)methyl)-3-(pyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 76335143
2-[(2-Chlorophenyl)methyl]-6-(1-methylpiperidin-3-yl)pyridine
CID 110249269

Frequently Asked Questions

What is the IUPAC name of 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine (CID 5274709) is 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine is Cc1c(CN2CCN(C)CC2)cc(-c2ccccc2Cl)n1-c1ccccc1Cl.
What is the InChIKey of 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
The InChIKey is BZEBEIXMHRCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3/c1-17-18(16-27-13-11-26(2)12-14-27)15-23(19-7-3-4-8-20(19)24)28(17)22-10-6-5-9-21(22)25/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine?
1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine has a molecular weight of 414.38 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine is sourced from PubChem (CID 5274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).