N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide

C21H21NO3 — CID 97352026

IUPACN-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide
SMILESC[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C21H21NO3/c1-14(11-15-9-10-19(23)20(24)12-15)22-21(25)13-17-7-4-6-16-5-2-3-8-18(16)17/h2-10,12,14,23-24H,11,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyKELBPVFMKCZYEU-AWEZNQCLSA-N
MW335.40 g/mol
LogP3.54
Rot. Bonds5

About N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide

N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 97352026) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID97352026
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC NameN-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide
SMILESC[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cc1cccc2ccccc12
InChIInChI=1S/C21H21NO3/c1-14(11-15-9-10-19(23)20(24)12-15)22-21(25)13-17-7-4-6-16-5-2-3-8-18(16)17/h2-10,12,14,23-24H,11,13H2,1H3,(H,22,25)/t14-/m0/s1
InChIKeyKELBPVFMKCZYEU-AWEZNQCLSA-N
XLogP3.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxyphenyl)-N-[(2S)-1-(3-methoxyphenyl)propan-2-yl]acetamide
CID 96532447
(2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 2088738
2-naphthalen-1-yl-N-[(1S)-1-phenylethyl]acetamide
CID 1225206
2-(3,4-dihydroxyphenyl)-N-(1-phenylethyl)acetamide
CID 113199018
2-[2-(aminomethyl)phenyl]-N-(1-phenylpropan-2-yl)acetamide
CID 81312625
methyl (2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoate
CID 2079406
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551
N-(1-cyano-2-methylpropyl)-2-naphthalen-1-ylacetamide
CID 63928538
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
N-[1-[3-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]propan-2-yl]butanamide
CID 156571825

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide (CID 97352026) is N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide is C[C@@H](Cc1ccc(O)c(O)c1)NC(=O)Cc1cccc2ccccc12.
What is the InChIKey of N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is KELBPVFMKCZYEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(11-15-9-10-19(23)20(24)12-15)22-21(25)13-17-7-4-6-16-5-2-3-8-18(16)17/h2-10,12,14,23-24H,11,13H2,1H3,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide?
N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 335.40 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 97352026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).