N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

C17H22N2O2 — CID 167482693

IUPACN-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)NC1c2ccccc2OCC1CCC(C)(C)C#N
InChIInChI=1S/C17H22N2O2/c1-12(20)19-16-13(8-9-17(2,3)11-18)10-21-15-7-5-4-6-14(15)16/h4-7,13,16H,8-10H2,1-3H3,(H,19,20)
InChIKeyUSWYVEVOCSTLAI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.20
Rot. Bonds4

About N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide

N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 167482693) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID167482693
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESCC(=O)NC1c2ccccc2OCC1CCC(C)(C)C#N
InChIInChI=1S/C17H22N2O2/c1-12(20)19-16-13(8-9-17(2,3)11-18)10-21-15-7-5-4-6-14(15)16/h4-7,13,16H,8-10H2,1-3H3,(H,19,20)
InChIKeyUSWYVEVOCSTLAI-UHFFFAOYSA-N
XLogP3.20
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-N-(2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanamide
CID 62070749
N-[2-(cyanomethyl)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 147490367
2-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]acetonitrile
CID 102169763
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
3-[[(3S,4R)-4-amino-3,4-dihydro-2H-chromen-3-yl]oxy]-2,2-dimethylpropanenitrile
CID 172508662
3,3-dimethyl-4-[(3-methyl-3,4-dihydro-2H-chromen-4-yl)amino]butan-1-ol
CID 106143445
N-[(9R,10R)-10-methyl-9,10-dihydrophenanthren-9-yl]acetamide
CID 134969506
N-[(11S)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetamide
CID 125463978
N-[(9S)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-9-yl]acetamide
CID 70608624
3-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-1-ethyl-1-(2-methylprop-2-enyl)urea
CID 94867438
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121
1-cyano-N-(2,3-dihydro-1-benzofuran-3-yl)-3-methylcyclobutane-1-carboxamide
CID 80501355

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 167482693) is N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is CC(=O)NC1c2ccccc2OCC1CCC(C)(C)C#N.
What is the InChIKey of N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is USWYVEVOCSTLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(20)19-16-13(8-9-17(2,3)11-18)10-21-15-7-5-4-6-14(15)16/h4-7,13,16H,8-10H2,1-3H3,(H,19,20).
What are the key properties of N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide?
N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 286.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyano-3-methylbutyl)-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 167482693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).