N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide

C20H21NO3 — CID 90635114

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C20H21NO3/c22-19(15-6-2-1-3-7-15)10-11-20(23)21-13-18-12-16-8-4-5-9-17(16)14-24-18/h1-9,18H,10-14H2,(H,21,23)
InChIKeyGXNISHNRBRSKEQ-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.91
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide (PubChem CID 90635114) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide
PubChem CID90635114
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide
SMILESO=C(CCC(=O)c1ccccc1)NCC1Cc2ccccc2CO1
InChIInChI=1S/C20H21NO3/c22-19(15-6-2-1-3-7-15)10-11-20(23)21-13-18-12-16-8-4-5-9-17(16)14-24-18/h1-9,18H,10-14H2,(H,21,23)
InChIKeyGXNISHNRBRSKEQ-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750973
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenoxyacetamide
CID 91626502
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-phenoxyacetamide
CID 100750967
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenyl)acetamide
CID 90635248
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 100750901
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-fluorobenzamide
CID 90635197
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-fluorophenoxy)acetamide
CID 90635244
2-(4-chlorophenoxy)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)acetamide
CID 90635233
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-methoxybenzamide
CID 90635187
2-(3,4-dihydro-1H-isochromen-3-yl)acetic acid
CID 10261981
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)adamantane-1-carboxamide
CID 90635166
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethoxybenzamide
CID 100750944

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide (CID 90635114) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide is O=C(CCC(=O)c1ccccc1)NCC1Cc2ccccc2CO1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide?
The InChIKey is GXNISHNRBRSKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-19(15-6-2-1-3-7-15)10-11-20(23)21-13-18-12-16-8-4-5-9-17(16)14-24-18/h1-9,18H,10-14H2,(H,21,23).
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-oxo-4-phenylbutanamide has a molecular weight of 323.39 g/mol, XLogP of 2.91, 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-oxo-4-phenylbutanamide is sourced from PubChem (CID 90635114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).