[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

C21H29N3O3 — CID 167940848

IUPAC[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCC(C)c1cccc(C(=O)N2CCN(C(=O)C3CC4CCC3O4)CC2)c1N
InChIInChI=1S/C21H29N3O3/c1-13(2)15-4-3-5-16(19(15)22)20(25)23-8-10-24(11-9-23)21(26)17-12-14-6-7-18(17)27-14/h3-5,13-14,17-18H,6-12,22H2,1-2H3
InChIKeyUVPXNVQNIPJRST-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.24
Rot. Bonds3

About [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 167940848) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID167940848
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCC(C)c1cccc(C(=O)N2CCN(C(=O)C3CC4CCC3O4)CC2)c1N
InChIInChI=1S/C21H29N3O3/c1-13(2)15-4-3-5-16(19(15)22)20(25)23-8-10-24(11-9-23)21(26)17-12-14-6-7-18(17)27-14/h3-5,13-14,17-18H,6-12,22H2,1-2H3
InChIKeyUVPXNVQNIPJRST-UHFFFAOYSA-N
XLogP2.24
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-(1-methylimidazol-2-yl)piperazin-1-yl]-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
CID 129378117
(4-benzyl-5-methyl-1,4-diazepan-1-yl)-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
CID 71993193
[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone
CID 98790873
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
(2-amino-3-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504954
piperazin-1-yl-(2-propan-2-ylphenyl)methanone
CID 82510229
[4-(2-methyl-1,3-dihydroisoindole-4-carbonyl)piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 163403262
(2-amino-3-methoxyphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835115
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-hydroxybenzoyl)piperazin-1-yl]methanone
CID 120788310
(2-amino-3-methylphenyl)-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 63602925
(2-amino-3-methylphenyl)-(4-sulfanylpiperidin-1-yl)methanone
CID 142233688
2-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974959

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (CID 167940848) is [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is CC(C)c1cccc(C(=O)N2CCN(C(=O)C3CC4CCC3O4)CC2)c1N.
What is the InChIKey of [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is UVPXNVQNIPJRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13(2)15-4-3-5-16(19(15)22)20(25)23-8-10-24(11-9-23)21(26)17-12-14-6-7-18(17)27-14/h3-5,13-14,17-18H,6-12,22H2,1-2H3.
What are the key properties of [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
[4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 371.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-propan-2-ylbenzoyl)piperazin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 167940848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).