N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

C20H29N3O3 — CID 6467041

IUPACN-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-3-15(2)16-6-8-17(9-7-16)21-20(25)23-12-10-22(11-13-23)19(24)18-5-4-14-26-18/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,25)
InChIKeyOLEHUEGUZHPJEP-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.06
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide

N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (PubChem CID 6467041) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
PubChem CID6467041
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C20H29N3O3/c1-3-15(2)16-6-8-17(9-7-16)21-20(25)23-12-10-22(11-13-23)19(24)18-5-4-14-26-18/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,25)
InChIKeyOLEHUEGUZHPJEP-UHFFFAOYSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide (CID 6467041) is N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is CCC(C)c1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is OLEHUEGUZHPJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-15(2)16-6-8-17(9-7-16)21-20(25)23-12-10-22(11-13-23)19(24)18-5-4-14-26-18/h6-9,15,18H,3-5,10-14H2,1-2H3,(H,21,25).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide?
N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 6467041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).