N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide

C19H21NO4 — CID 100750944

IUPACN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC[C@@H]2Cc3ccccc3CO2)c1
InChIInChI=1S/C19H21NO4/c1-22-16-8-15(9-17(10-16)23-2)19(21)20-11-18-7-13-5-3-4-6-14(13)12-24-18/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyVZKLKPYGOBQWGR-SFHVURJKSA-N
MW327.38 g/mol
LogP2.58
Rot. Bonds5

About N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide (PubChem CID 100750944) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
PubChem CID100750944
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC NameN-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC[C@@H]2Cc3ccccc3CO2)c1
InChIInChI=1S/C19H21NO4/c1-22-16-8-15(9-17(10-16)23-2)19(21)20-11-18-7-13-5-3-4-6-14(13)12-24-18/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyVZKLKPYGOBQWGR-SFHVURJKSA-N
XLogP2.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
4-butoxy-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)benzamide
CID 90635191
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 90635415
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-4-methylthiadiazole-5-carboxamide
CID 100751090
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 100751269
N-[(4-benzylmorpholin-2-yl)methyl]-3,5-dimethoxybenzamide
CID 17480503
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-2-oxopyridine-3-carboxamide
CID 90635122
N-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3,4,5-trimethoxybenzamide
CID 39237930

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide (CID 100750944) is N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC[C@@H]2Cc3ccccc3CO2)c1.
What is the InChIKey of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide?
The InChIKey is VZKLKPYGOBQWGR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO4/c1-22-16-8-15(9-17(10-16)23-2)19(21)20-11-18-7-13-5-3-4-6-14(13)12-24-18/h3-6,8-10,18H,7,11-12H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide?
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide has a molecular weight of 327.38 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 100750944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).