N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide

C26H22N2O4 — CID 2928533

IUPACN-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H22N2O4/c29-23-15-14-19-9-4-5-12-22(19)25(23)26(20-10-6-11-21(17-20)28(31)32)27-24(30)16-13-18-7-2-1-3-8-18/h1-12,14-15,17,26,29H,13,16H2,(H,27,30)
InChIKeyMLYRZBIFYSWKHF-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.29
Rot. Bonds7

About N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide

N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide (PubChem CID 2928533) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
PubChem CID2928533
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC NameN-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12
InChIInChI=1S/C26H22N2O4/c29-23-15-14-19-9-4-5-12-22(19)25(23)26(20-10-6-11-21(17-20)28(31)32)27-24(30)16-13-18-7-2-1-3-8-18/h1-12,14-15,17,26,29H,13,16H2,(H,27,30)
InChIKeyMLYRZBIFYSWKHF-UHFFFAOYSA-N
XLogP5.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.29
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

N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
CID 24873772
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
CID 164687729
[1-[(R)-(3-nitrophenyl)-(pentanoylamino)methyl]naphthalen-2-yl] acetate
CID 7409760
N-[(S)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methylbutanamide
CID 1084523
N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-2-phenoxyacetamide
CID 2897625
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
N-[(R)-(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]-3-methoxybenzamide
CID 1335808
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 19165242
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
N-[(R)-(2-hydroxynaphthalen-1-yl)-phenylmethyl]furan-2-carboxamide
CID 721385

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide (CID 2928533) is N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(c1cccc([N+](=O)[O-])c1)c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide?
The InChIKey is MLYRZBIFYSWKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c29-23-15-14-19-9-4-5-12-22(19)25(23)26(20-10-6-11-21(17-20)28(31)32)27-24(30)16-13-18-7-2-1-3-8-18/h1-12,14-15,17,26,29H,13,16H2,(H,27,30).
What are the key properties of N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide?
N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide has a molecular weight of 426.47 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 2928533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).