N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide

C22H27N3O4 — CID 108950812

IUPACN-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)16-7-4-5-8-17(16)23-19(26)15-20(27)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyXPZRIEQQKUBAMI-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.89
Rot. Bonds4

About N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide

N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108950812) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108950812
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
SMILESCC(C)(C)c1ccccc1NC(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C22H27N3O4/c1-22(2,3)16-7-4-5-8-17(16)23-19(26)15-20(27)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyXPZRIEQQKUBAMI-UHFFFAOYSA-N
XLogP2.89
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108950830
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-propan-2-ylpropanamide
CID 108940840
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 112994595
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-pentylpropanamide
CID 108950784
N-butan-2-yl-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108941800
N-[(2-fluorophenyl)methyl]-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide
CID 108946239
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946870
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943477
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
N-[(2-tert-butylphenyl)carbamoyl]furan-2-carboxamide
CID 110866381
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948773
N-tert-butyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 26495641

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide (CID 108950812) is N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide is CC(C)(C)c1ccccc1NC(=O)CC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is XPZRIEQQKUBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-22(2,3)16-7-4-5-8-17(16)23-19(26)15-20(27)24-10-12-25(13-11-24)21(28)18-9-6-14-29-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26).
What are the key properties of N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide?
N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 397.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108950812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).