[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C18H21N3O5 — CID 19021578

IUPAC[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)NN(C(C)=O)C1c2cc(C#N)ccc2OC(C)(C)C1OC(C)=O
InChIInChI=1S/C18H21N3O5/c1-10(22)20-21(11(2)23)16-14-8-13(9-19)6-7-15(14)26-18(4,5)17(16)25-12(3)24/h6-8,16-17H,1-5H3,(H,20,22)
InChIKeyKENXSPKUPSWZAM-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.60
Rot. Bonds2

About [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 19021578) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID19021578
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)NN(C(C)=O)C1c2cc(C#N)ccc2OC(C)(C)C1OC(C)=O
InChIInChI=1S/C18H21N3O5/c1-10(22)20-21(11(2)23)16-14-8-13(9-19)6-7-15(14)26-18(4,5)17(16)25-12(3)24/h6-8,16-17H,1-5H3,(H,20,22)
InChIKeyKENXSPKUPSWZAM-UHFFFAOYSA-N
XLogP1.60
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-4-[acetyl-(methylcarbamoylamino)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] N-methylcarbamate
CID 54069392
1-acetamido-1-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methylurea
CID 22845735
ethyl N-acetamido-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamate
CID 18645519
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
N'-acetyl-N'-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-nitro-3,4-dihydrochromen-4-yl]acetohydrazide
CID 18645510
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
N-[(4S)-6-cyano-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 144805024
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
CID 67797304
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636

Frequently Asked Questions

What is the IUPAC name of [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 19021578) is [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CC(=O)NN(C(C)=O)C1c2cc(C#N)ccc2OC(C)(C)C1OC(C)=O.
What is the InChIKey of [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is KENXSPKUPSWZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-10(22)20-21(11(2)23)16-14-8-13(9-19)6-7-15(14)26-18(4,5)17(16)25-12(3)24/h6-8,16-17H,1-5H3,(H,20,22).
What are the key properties of [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 359.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 19021578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).