2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

C21H26N2O2 — CID 95123738

IUPAC2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CNCc2ccc3c(c2)CCCO3)cc1
InChIInChI=1S/C21H26N2O2/c1-15-5-8-18(9-6-15)16(2)23-21(24)14-22-13-17-7-10-20-19(12-17)4-3-11-25-20/h5-10,12,16,22H,3-4,11,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyILYPKTUIWVKYIV-INIZCTEOSA-N
MW338.45 g/mol
LogP3.29
Rot. Bonds6

About 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 95123738) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
PubChem CID95123738
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc([C@H](C)NC(=O)CNCc2ccc3c(c2)CCCO3)cc1
InChIInChI=1S/C21H26N2O2/c1-15-5-8-18(9-6-15)16(2)23-21(24)14-22-13-17-7-10-20-19(12-17)4-3-11-25-20/h5-10,12,16,22H,3-4,11,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyILYPKTUIWVKYIV-INIZCTEOSA-N
XLogP3.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylphenyl)methylamino]-N-(1-phenylethyl)acetamide
CID 108997021
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]propanamide
CID 99132994
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 99132993
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 51592382
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-3-pyridin-4-ylpropanamide
CID 51592381
N-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46971557
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4-methyltriazol-1-yl)acetamide
CID 51587150
N-[1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]acetamide
CID 136554167
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 51592387
N-[(1R)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-imidazol-1-ylacetamide
CID 92582478
N-[(1S)-1-(3,4-dihydro-2H-chromen-6-yl)ethyl]-2-imidazol-1-ylacetamide
CID 92582479
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
CID 115241690

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide (CID 95123738) is 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc([C@H](C)NC(=O)CNCc2ccc3c(c2)CCCO3)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
The InChIKey is ILYPKTUIWVKYIV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15-5-8-18(9-6-15)16(2)23-21(24)14-22-13-17-7-10-20-19(12-17)4-3-11-25-20/h5-10,12,16,22H,3-4,11,13-14H2,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide?
2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 338.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-ylmethylamino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 95123738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).