N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide

C16H21NO3 — CID 64992086

IUPACN-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,3)14(18)10-17-15(19)12-8-9-20-13-7-5-4-6-11(12)13/h4-7,12H,8-10H2,1-3H3,(H,17,19)
InChIKeyCUVQFRHOVGHNLV-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds3

About N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide

N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 64992086) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
PubChem CID64992086
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide
SMILESCC(C)(C)C(=O)CNC(=O)C1CCOc2ccccc21
InChIInChI=1S/C16H21NO3/c1-16(2,3)14(18)10-17-15(19)12-8-9-20-13-7-5-4-6-11(12)13/h4-7,12H,8-10H2,1-3H3,(H,17,19)
InChIKeyCUVQFRHOVGHNLV-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63710623
N-[3-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 63709735
N-(2-phenylethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648358
N-[(2S)-2-hydroxypropyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 83030362
1-(3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropan-1-one
CID 63709569
N-(2-cyanoethyl)-3,4-dihydro-2H-chromene-4-carboxamide
CID 63708655
2-[(3,4-dihydro-2H-chromene-4-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220663
(2R)-3-[[(4S)-3,4-dihydro-2H-chromene-4-carbonyl]amino]-2-methylpropanoic acid
CID 124556466
N-[2-(methylamino)propyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 103512642
(3S)-3-[[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]amino]butanoic acid
CID 97211252
(2S)-3-(3,4-dihydro-2H-chromene-4-carbonylamino)-2-hydroxypropanoic acid
CID 107833282
N-(3,3-dimethyl-2-oxobutyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 64991886

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The IUPAC name of N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide (CID 64992086) is N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide.
What is the SMILES notation for N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The canonical SMILES for N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide is CC(C)(C)C(=O)CNC(=O)C1CCOc2ccccc21.
What is the InChIKey of N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide?
The InChIKey is CUVQFRHOVGHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)14(18)10-17-15(19)12-8-9-20-13-7-5-4-6-11(12)13/h4-7,12H,8-10H2,1-3H3,(H,17,19).
What are the key properties of N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide?
N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-2-oxobutyl)-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 64992086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).