butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide

C18H26N2O5 — CID 3078512

IUPACbutanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
SMILESC=CCNCC(=O)Nc1c(C)cc(C)cc1C.O=C(O)CCC(=O)O
InChIInChI=1S/C14H20N2O.C4H6O4/c1-5-6-15-9-13(17)16-14-11(3)7-10(2)8-12(14)4;5-3(6)1-2-4(7)8/h5,7-8,15H,1,6,9H2,2-4H3,(H,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyDAJQRJLTOXMBTO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.26
Rot. Bonds8

About butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide

butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 3078512) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Namebutanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID3078512
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebutanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide
SMILESC=CCNCC(=O)Nc1c(C)cc(C)cc1C.O=C(O)CCC(=O)O
InChIInChI=1S/C14H20N2O.C4H6O4/c1-5-6-15-9-13(17)16-14-11(3)7-10(2)8-12(14)4;5-3(6)1-2-4(7)8/h5,7-8,15H,1,6,9H2,2-4H3,(H,16,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyDAJQRJLTOXMBTO-UHFFFAOYSA-N
XLogP2.26
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2,6-dimethylphenyl)-2-(prop-2-enylamino)acetamide
CID 79285163
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
CID 120770556
N'-(2-chloro-4,6-dimethylphenyl)-N-prop-2-enylpropanediamide
CID 108941280
4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
3-[ethyl-[(2,4,6-trimethylphenyl)carbamoyl]amino]propanoic acid
CID 61183576
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
5-hydroxy-2-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79280371

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide (CID 3078512) is butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide is C=CCNCC(=O)Nc1c(C)cc(C)cc1C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is DAJQRJLTOXMBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C4H6O4/c1-5-6-15-9-13(17)16-14-11(3)7-10(2)8-12(14)4;5-3(6)1-2-4(7)8/h5,7-8,15H,1,6,9H2,2-4H3,(H,16,17);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide?
butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 350.42 g/mol, XLogP of 2.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 3078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).