N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide

C22H22N2O4 — CID 1084523

IUPACN-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H22N2O4/c1-14(2)13-20(26)23-22(16-7-10-17(11-8-16)24(27)28)21-18-6-4-3-5-15(18)9-12-19(21)25/h3-12,14,22,25H,13H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyLIURNHRZIXEXIT-QFIPXVFZSA-N
MW378.43 g/mol
LogP4.71
Rot. Bonds6

About N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide

N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide (PubChem CID 1084523) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
PubChem CID1084523
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIInChI=1S/C22H22N2O4/c1-14(2)13-20(26)23-22(16-7-10-17(11-8-16)24(27)28)21-18-6-4-3-5-15(18)9-12-19(21)25/h3-12,14,22,25H,13H2,1-2H3,(H,23,26)/t22-/m0/s1
InChIKeyLIURNHRZIXEXIT-QFIPXVFZSA-N
XLogP4.71
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
CID 1335808
N-[(S)-1,3-benzodioxol-5-yl-(2-hydroxynaphthalen-1-yl)methyl]-3-methylbutanamide
CID 1084527
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
CID 2928533
N-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxynaphthalen-1-yl)methyl]propanamide
CID 877494
N-[(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]butanamide
CID 2876947
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
[1-[(S)-(4-nitrophenyl)-(propanoylamino)methyl]naphthalen-2-yl] 2-phenoxyacetate
CID 2223052
N-[(R)-(4-chlorophenyl)-(2-hydroxynaphthalen-1-yl)methyl]acetamide
CID 767503
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 877378

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide?
The IUPAC name of N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide (CID 1084523) is N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide?
The InChIKey is LIURNHRZIXEXIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(2)13-20(26)23-22(16-7-10-17(11-8-16)24(27)28)21-18-6-4-3-5-15(18)9-12-19(21)25/h3-12,14,22,25H,13H2,1-2H3,(H,23,26)/t22-/m0/s1.
What are the key properties of N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide?
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide has a molecular weight of 378.43 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 1084523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).