1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine

C25H31N3O — CID 14198547

IUPAC1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(C(C)C)cc3)[nH]2)CC1
InChIInChI=1S/C25H31N3O/c1-19(2)20-8-10-21(11-9-20)23-13-12-22(26-23)18-27-14-16-28(17-15-27)24-6-4-5-7-25(24)29-3/h4-13,19,26H,14-18H2,1-3H3
InChIKeyGXFASNXOTFQSAP-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.14
Rot. Bonds6

About 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine

1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine (PubChem CID 14198547) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine
PubChem CID14198547
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine
SMILESCOc1ccccc1N1CCN(Cc2ccc(-c3ccc(C(C)C)cc3)[nH]2)CC1
InChIInChI=1S/C25H31N3O/c1-19(2)20-8-10-21(11-9-20)23-13-12-22(26-23)18-27-14-16-28(17-15-27)24-6-4-5-7-25(24)29-3/h4-13,19,26H,14-18H2,1-3H3
InChIKeyGXFASNXOTFQSAP-UHFFFAOYSA-N
XLogP5.14
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine?
The IUPAC name of 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine (CID 14198547) is 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine.
What is the SMILES notation for 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine?
The canonical SMILES for 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine is COc1ccccc1N1CCN(Cc2ccc(-c3ccc(C(C)C)cc3)[nH]2)CC1.
What is the InChIKey of 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine?
The InChIKey is GXFASNXOTFQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O/c1-19(2)20-8-10-21(11-9-20)23-13-12-22(26-23)18-27-14-16-28(17-15-27)24-6-4-5-7-25(24)29-3/h4-13,19,26H,14-18H2,1-3H3.
What are the key properties of 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine?
1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine has a molecular weight of 389.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-4-[[5-(4-propan-2-ylphenyl)-1H-pyrrol-2-yl]methyl]piperazine is sourced from PubChem (CID 14198547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).