3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one

C24H37N3O2 — CID 110422541

IUPAC3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCN(C(=O)CCN3CCCC3)CC2)cc1
InChIInChI=1S/C24H37N3O2/c1-24(2,3)21-9-6-20(7-10-21)8-11-22(28)26-16-18-27(19-17-26)23(29)12-15-25-13-4-5-14-25/h6-7,9-10H,4-5,8,11-19H2,1-3H3
InChIKeyIOUKACNYNABARA-UHFFFAOYSA-N
MW399.58 g/mol
LogP3.07
Rot. Bonds6

About 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one (PubChem CID 110422541) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
PubChem CID110422541
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCN(C(=O)CCN3CCCC3)CC2)cc1
InChIInChI=1S/C24H37N3O2/c1-24(2,3)21-9-6-20(7-10-21)8-11-22(28)26-16-18-27(19-17-26)23(29)12-15-25-13-4-5-14-25/h6-7,9-10H,4-5,8,11-19H2,1-3H3
InChIKeyIOUKACNYNABARA-UHFFFAOYSA-N
XLogP3.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one (CID 110422541) is 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CCN(C(=O)CCN3CCCC3)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
The InChIKey is IOUKACNYNABARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-24(2,3)21-9-6-20(7-10-21)8-11-22(28)26-16-18-27(19-17-26)23(29)12-15-25-13-4-5-14-25/h6-7,9-10H,4-5,8,11-19H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one has a molecular weight of 399.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[4-(3-pyrrolidin-1-ylpropanoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110422541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).