3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide

C22H32N4O3 — CID 55451749

IUPAC3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1
InChIInChI=1S/C22H32N4O3/c1-5-9-23-19(27)15-25-10-12-26(13-11-25)22(29)20(16(2)3)24-21(28)18-8-6-7-17(4)14-18/h5-8,14,16,20H,1,9-13,15H2,2-4H3,(H,23,27)(H,24,28)
InChIKeyIKXVGFHFEQDRPF-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.20
Rot. Bonds8

About 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide

3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 55451749) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID55451749
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1
InChIInChI=1S/C22H32N4O3/c1-5-9-23-19(27)15-25-10-12-26(13-11-25)22(29)20(16(2)3)24-21(28)18-8-6-7-17(4)14-18/h5-8,14,16,20H,1,9-13,15H2,2-4H3,(H,23,27)(H,24,28)
InChIKeyIKXVGFHFEQDRPF-UHFFFAOYSA-N
XLogP1.20
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
N-[(2S)-1-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942986
N-[1-(1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119414689
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907
N-[(2S)-1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 30457115
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
2-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 93368513
N-[(2R)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31866245
N-[(2R)-1-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 30688869

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide (CID 55451749) is 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide is C=CCNC(=O)CN1CCN(C(=O)C(NC(=O)c2cccc(C)c2)C(C)C)CC1.
What is the InChIKey of 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is IKXVGFHFEQDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-5-9-23-19(27)15-25-10-12-26(13-11-25)22(29)20(16(2)3)24-21(28)18-8-6-7-17(4)14-18/h5-8,14,16,20H,1,9-13,15H2,2-4H3,(H,23,27)(H,24,28).
What are the key properties of 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide?
3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-methyl-1-oxo-1-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 55451749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).