N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide

C18H23N3O3 — CID 51090668

IUPACN-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCNC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-5-13-7-6-8-14(11-13)21-16(23)12-20-15(22)9-10-19-17(24)18(2,3)4/h1,6-8,11H,9-10,12H2,2-4H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyNNZLTKXBOHULIM-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.27
Rot. Bonds6

About N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 51090668) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID51090668
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CCNC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H23N3O3/c1-5-13-7-6-8-14(11-13)21-16(23)12-20-15(22)9-10-19-17(24)18(2,3)4/h1,6-8,11H,9-10,12H2,2-4H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyNNZLTKXBOHULIM-UHFFFAOYSA-N
XLogP1.27
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
N-[3-(3-methoxyanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18154986
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
N-[2-(3-ethynylanilino)-2-oxoethyl]-4-oxo-4-(4-propoxyphenyl)butanamide
CID 55834895
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
3-[3-(2,2-dimethylpropanoylamino)propanoylamino]-N-methylbenzamide
CID 33171708
tert-butyl N-[3-[[N-[2-(3-ethynylanilino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886300

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 51090668) is N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide is C#Cc1cccc(NC(=O)CNC(=O)CCNC(=O)C(C)(C)C)c1.
What is the InChIKey of N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is NNZLTKXBOHULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-5-13-7-6-8-14(11-13)21-16(23)12-20-15(22)9-10-19-17(24)18(2,3)4/h1,6-8,11H,9-10,12H2,2-4H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 329.40 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-ethynylanilino)-2-oxoethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 51090668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).