N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide

C21H25NO3 — CID 166365166

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C21H25NO3/c1-22(14-20-13-17-6-2-3-7-18(17)15-25-20)21(24)8-4-5-16-9-11-19(23)12-10-16/h2-3,6-7,9-12,20,23H,4-5,8,13-15H2,1H3
InChIKeyPUXNQSKSOKZGBZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.31
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide (PubChem CID 166365166) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
PubChem CID166365166
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C21H25NO3/c1-22(14-20-13-17-6-2-3-7-18(17)15-25-20)21(24)8-4-5-16-9-11-19(23)12-10-16/h2-3,6-7,9-12,20,23H,4-5,8,13-15H2,1H3
InChIKeyPUXNQSKSOKZGBZ-UHFFFAOYSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide
CID 90635698
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethylpropanamide
CID 90635601
benzyl N-[2-[3,4-dihydro-1H-isochromen-3-ylmethyl(methyl)amino]-2-oxoethyl]carbamate
CID 90635787
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 90635834
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 90635671
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-naphthalen-1-ylurea
CID 90635907
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 91626554
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide (CID 166365166) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide is CN(CC1Cc2ccccc2CO1)C(=O)CCCc1ccc(O)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide?
The InChIKey is PUXNQSKSOKZGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-22(14-20-13-17-6-2-3-7-18(17)15-25-20)21(24)8-4-5-16-9-11-19(23)12-10-16/h2-3,6-7,9-12,20,23H,4-5,8,13-15H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide has a molecular weight of 339.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide is sourced from PubChem (CID 166365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).