N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide

C23H23NO4 — CID 1084527

IUPACN-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2ccccc12
InChIInChI=1S/C23H23NO4/c1-14(2)11-21(26)24-23(16-8-10-19-20(12-16)28-13-27-19)22-17-6-4-3-5-15(17)7-9-18(22)25/h3-10,12,14,23,25H,11,13H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyZKBYNAHZSXADQH-QHCPKHFHSA-N
MW377.44 g/mol
LogP4.53
Rot. Bonds5

About N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide

N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide (PubChem CID 1084527) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
PubChem CID1084527
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC NameN-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2ccccc12
InChIInChI=1S/C23H23NO4/c1-14(2)11-21(26)24-23(16-8-10-19-20(12-16)28-13-27-19)22-17-6-4-3-5-15(17)7-9-18(22)25/h3-10,12,14,23,25H,11,13H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyZKBYNAHZSXADQH-QHCPKHFHSA-N
XLogP4.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
N-[(R)-1,3-benzodioxol-5-yl-(8-hydroxyquinolin-7-yl)methyl]-3-methylbutanamide
CID 1084497
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
N-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51323962
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593211
(3S)-N-benzhydryl-3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)propanamide
CID 93119964
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784

Frequently Asked Questions

What is the IUPAC name of N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide (CID 1084527) is N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide?
The InChIKey is ZKBYNAHZSXADQH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14(2)11-21(26)24-23(16-8-10-19-20(12-16)28-13-27-19)22-17-6-4-3-5-15(17)7-9-18(22)25/h3-10,12,14,23,25H,11,13H2,1-2H3,(H,24,26)/t23-/m0/s1.
What are the key properties of N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide?
N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide has a molecular weight of 377.44 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide is sourced from PubChem (CID 1084527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).