5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide

C28H36N4O — CID 170695643

IUPAC5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-28(2,3)23-12-10-21(11-13-23)25-20-24(26(30-25)22-8-6-5-7-9-22)27(33)29-14-15-32-18-16-31(4)17-19-32/h5-13,20,30H,14-19H2,1-4H3,(H,29,33)
InChIKeyVOBHWKGIBYAGMI-UHFFFAOYSA-N
MW444.62 g/mol
LogP4.62
Rot. Bonds6

About 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide

5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide (PubChem CID 170695643) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
PubChem CID170695643
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2-c2ccccc2)CC1
InChIInChI=1S/C28H36N4O/c1-28(2,3)23-12-10-21(11-13-23)25-20-24(26(30-25)22-8-6-5-7-9-22)27(33)29-14-15-32-18-16-31(4)17-19-32/h5-13,20,30H,14-19H2,1-4H3,(H,29,33)
InChIKeyVOBHWKGIBYAGMI-UHFFFAOYSA-N
XLogP4.62
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide (CID 170695643) is 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide is CN1CCN(CCNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)[nH]c2-c2ccccc2)CC1.
What is the InChIKey of 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
The InChIKey is VOBHWKGIBYAGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-28(2,3)23-12-10-21(11-13-23)25-20-24(26(30-25)22-8-6-5-7-9-22)27(33)29-14-15-32-18-16-31(4)17-19-32/h5-13,20,30H,14-19H2,1-4H3,(H,29,33).
What are the key properties of 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide?
5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide has a molecular weight of 444.62 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).