N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide

C22H23NO3 — CID 802179

IUPACN-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccc(O)cc12
InChIInChI=1S/C22H23NO3/c1-13(2)15-4-6-17(7-5-15)22(23-14(3)24)21-19-12-18(25)10-8-16(19)9-11-20(21)26/h4-13,22,25-26H,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyCNHFRLJKABBPLG-QFIPXVFZSA-N
MW349.43 g/mol
LogP4.60
Rot. Bonds4

About N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide

N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 802179) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID802179
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC NameN-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide
SMILESCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccc(O)cc12
InChIInChI=1S/C22H23NO3/c1-13(2)15-4-6-17(7-5-15)22(23-14(3)24)21-19-12-18(25)10-8-16(19)9-11-20(21)26/h4-13,22,25-26H,1-3H3,(H,23,24)/t22-/m0/s1
InChIKeyCNHFRLJKABBPLG-QFIPXVFZSA-N
XLogP4.60
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(R)-(4-chlorophenyl)-(2,7-dihydroxynaphthalen-1-yl)methyl]acetamide
CID 801283
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
N-[(2,4-dihydroxyphenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 156613239
2-(2,7-dihydroxynaphthalen-1-yl)propanoic acid
CID 117335936
[(2-hydroxynaphthalen-1-yl)-(4-hydroxyphenyl)methyl]urea
CID 101497401
N-[(4-hydroxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 3801110
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
N-[[4-[acetamido-(5-benzyl-2-hydroxyphenyl)methyl]phenyl]-(5-benzyl-2-hydroxyphenyl)methyl]acetamide
CID 102367054
1-[(2,7-dihydroxynaphthalen-1-yl)-(4-propylphenyl)methyl]naphthalene-2,7-diol
CID 169279879
N-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxynaphthalen-1-yl)methyl]propanamide
CID 877494

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide (CID 802179) is N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide is CC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1c(O)ccc2ccc(O)cc12.
What is the InChIKey of N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is CNHFRLJKABBPLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23NO3/c1-13(2)15-4-6-17(7-5-15)22(23-14(3)24)21-19-12-18(25)10-8-16(19)9-11-20(21)26/h4-13,22,25-26H,1-3H3,(H,23,24)/t22-/m0/s1.
What are the key properties of N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide?
N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 349.43 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,7-dihydroxynaphthalen-1-yl)-(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 802179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).