3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide

C16H29N3O3 — CID 108961072

IUPAC3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H29N3O3/c1-5-7-18(8-6-2)14(21)16(3,4)15(22)19-11-9-17(13-20)10-12-19/h13H,5-12H2,1-4H3
InChIKeyPXBAMPISQWSHQX-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.96
Rot. Bonds7

About 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide

3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide (PubChem CID 108961072) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide
PubChem CID108961072
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide
SMILESCCCN(CCC)C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C16H29N3O3/c1-5-7-18(8-6-2)14(21)16(3,4)15(22)19-11-9-17(13-20)10-12-19/h13H,5-12H2,1-4H3
InChIKeyPXBAMPISQWSHQX-UHFFFAOYSA-N
XLogP0.96
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide
CID 108960910
4-(4-formylpiperazine-1-carbonyl)-N,N-dipropylbenzamide
CID 109046369
4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961070
ethyl 4-[3-(diethylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965329
2-formamido-2-methyl-N,N-dipropylpropanamide
CID 88885839
2,2-dimethyl-N'-propan-2-yl-N,N-dipropylpropanediamide
CID 108957255
4-[2-[butyl(methyl)amino]acetyl]piperazine-1-carbaldehyde
CID 108995940
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
ethyl 4-formylpiperazine-1-carboxylate
CID 14972642
N-[2-(dimethylamino)ethyl]-4-formylpiperazine-1-carboxamide
CID 108988177
2,2-dimethyl-N,N-dipropylpropanamide;methane
CID 157106915
4-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108517141

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide (CID 108961072) is 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide is CCCN(CCC)C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide?
The InChIKey is PXBAMPISQWSHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-5-7-18(8-6-2)14(21)16(3,4)15(22)19-11-9-17(13-20)10-12-19/h13H,5-12H2,1-4H3.
What are the key properties of 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide?
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide has a molecular weight of 311.43 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N,N-dipropylpropanamide is sourced from PubChem (CID 108961072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).