3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide

C23H40N4O3 — CID 174165629

IUPAC3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide
SMILESCCC1(NC(=O)CC(=O)N2CCN(C(=O)CCCN)CC2)CC2CC(C)CC(C2)C1
InChIInChI=1S/C23H40N4O3/c1-3-23(15-18-11-17(2)12-19(13-18)16-23)25-20(28)14-22(30)27-9-7-26(8-10-27)21(29)5-4-6-24/h17-19H,3-16,24H2,1-2H3,(H,25,28)
InChIKeyBUCKIOJLCQXMNX-UHFFFAOYSA-N
MW420.60 g/mol
LogP1.90
Rot. Bonds7

About 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide

3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide (PubChem CID 174165629) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide
PubChem CID174165629
Molecular FormulaC23H40N4O3
Molecular Weight420.60 g/mol
Exact Mass420.31
IUPAC Name3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide
SMILESCCC1(NC(=O)CC(=O)N2CCN(C(=O)CCCN)CC2)CC2CC(C)CC(C2)C1
InChIInChI=1S/C23H40N4O3/c1-3-23(15-18-11-17(2)12-19(13-18)16-23)25-20(28)14-22(30)27-9-7-26(8-10-27)21(29)5-4-6-24/h17-19H,3-16,24H2,1-2H3,(H,25,28)
InChIKeyBUCKIOJLCQXMNX-UHFFFAOYSA-N
XLogP1.90
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 119876677
4-(4-aminobutanoyl)piperazine-1-carboxylic acid
CID 122623364
N-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-3-oxobutanamide
CID 135280886
4-amino-1-(4-ethyl-3-methylpiperazin-1-yl)butan-1-one
CID 63634215
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-4-chlorobutan-1-one
CID 108568029
4-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]butan-1-one
CID 54872719
4-amino-1-(3-ethyl-3-hydroxyazetidin-1-yl)butan-1-one
CID 107219689
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561
7-amino-1-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]heptan-1-one
CID 119836686
N'-(2-aminoethyl)ethane-1,2-diamine;1,6-bis(aziridin-1-yl)hexane-1,6-dione
CID 175369374
4-amino-1-[4-(cyclopropylmethyl)piperazin-1-yl]butan-1-one
CID 60946858
ethyl 1-(4-aminobutanoyl)piperidine-4-carboxylate
CID 22692245

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide?
The IUPAC name of 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide (CID 174165629) is 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide is CCC1(NC(=O)CC(=O)N2CCN(C(=O)CCCN)CC2)CC2CC(C)CC(C2)C1.
What is the InChIKey of 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide?
The InChIKey is BUCKIOJLCQXMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-3-23(15-18-11-17(2)12-19(13-18)16-23)25-20(28)14-22(30)27-9-7-26(8-10-27)21(29)5-4-6-24/h17-19H,3-16,24H2,1-2H3,(H,25,28).
What are the key properties of 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide?
3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide has a molecular weight of 420.60 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminobutanoyl)piperazin-1-yl]-N-(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)-3-oxopropanamide is sourced from PubChem (CID 174165629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).