2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide

C21H26N2O3 — CID 52504042

IUPAC2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccccc1CNC[C@H]1COc2ccccc2C1
InChIInChI=1S/C21H26N2O3/c1-23(2)21(24)15-26-20-10-6-4-8-18(20)13-22-12-16-11-17-7-3-5-9-19(17)25-14-16/h3-10,16,22H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyXJGRNPIMQNXQOB-INIZCTEOSA-N
MW354.45 g/mol
LogP2.49
Rot. Bonds7

About 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide

2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 52504042) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
PubChem CID52504042
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1ccccc1CNC[C@H]1COc2ccccc2C1
InChIInChI=1S/C21H26N2O3/c1-23(2)21(24)15-26-20-10-6-4-8-18(20)13-22-12-16-11-17-7-3-5-9-19(17)25-14-16/h3-10,16,22H,11-15H2,1-2H3/t16-/m0/s1
InChIKeyXJGRNPIMQNXQOB-INIZCTEOSA-N
XLogP2.49
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[2-[[[(2S,3R)-2-tert-butyloxolan-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 129001467
2-[2-[[[(2R)-4-ethylmorpholin-2-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 95613023
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(2-ethoxyethoxy)benzamide
CID 72880928
3,4-dihydro-2H-chromen-3-ylmethylhydrazine
CID 63589103
N-cyclopropyl-N-ethyl-2-[2-(ethylaminomethyl)phenoxy]acetamide
CID 61487903
4-[[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126933
1-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-ethylurea
CID 47117479
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
2-methoxyethyl 2-(3,4-dihydro-2H-chromen-3-yl)acetate
CID 142636437
2-(3,4-dihydro-2H-chromen-3-yl)acetic acid;hydrochloride
CID 142636452
2-[2-[[[2-(dimethylamino)-4-pyridinyl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide
CID 47615357
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-methylbenzamide
CID 51211932

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide (CID 52504042) is 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1ccccc1CNC[C@H]1COc2ccccc2C1.
What is the InChIKey of 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is XJGRNPIMQNXQOB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-23(2)21(24)15-26-20-10-6-4-8-18(20)13-22-12-16-11-17-7-3-5-9-19(17)25-14-16/h3-10,16,22H,11-15H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide?
2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 354.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(3S)-3,4-dihydro-2H-chromen-3-yl]methylamino]methyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 52504042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).