1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol

C22H17N3O3 — CID 164687729

IUPAC1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(Nc2ccccn2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c26-19-12-11-15-6-1-2-9-18(15)21(19)22(24-20-10-3-4-13-23-20)16-7-5-8-17(14-16)25(27)28/h1-14,22,26H,(H,23,24)
InChIKeyAFDVBRZILVSMFL-UHFFFAOYSA-N
MW371.40 g/mol
LogP5.05
Rot. Bonds5

About 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol

1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol (PubChem CID 164687729) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
PubChem CID164687729
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(C(Nc2ccccn2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C22H17N3O3/c26-19-12-11-15-6-1-2-9-18(15)21(19)22(24-20-10-3-4-13-23-20)16-7-5-8-17(14-16)25(27)28/h1-14,22,26H,(H,23,24)
InChIKeyAFDVBRZILVSMFL-UHFFFAOYSA-N
XLogP5.05
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(3-nitrophenyl)methyl]-3-phenylpropanamide
CID 2928533
1-[(2-hydroxynaphthalen-1-yl)-(3-nitrophenyl)methyl]-3-[(E)-(3-nitrophenyl)methylideneamino]urea
CID 24873772
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
[4-chloro-2-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]phenyl] propanoate
CID 176553861
7-[(R)-[(4-methyl-2-pyridinyl)amino]-(3-nitrophenyl)methyl]quinolin-8-ol
CID 2278455
2-chloro-N-[(2-hydroxynaphthalen-1-yl)-(4-nitrophenyl)methyl]acetamide
CID 44556782
N-[(R)-(8-hydroxyquinolin-7-yl)-(3-nitrophenyl)methyl]butanamide
CID 7064514
1-[(4-bromophenyl)-(pyrazin-2-ylamino)methyl]naphthalen-2-ol
CID 25133983
1-[(3-fluorophenyl)-(1,3-thiazol-2-ylamino)methyl]naphthalen-2-ol
CID 155898991
1-[(4-bromophenyl)-(pyrimidin-2-ylamino)methyl]naphthalen-2-ol
CID 25128840
5-[(R)-(4-chlorophenyl)-(pyridin-2-ylamino)methyl]quinolin-6-ol
CID 40714258
5-[(R)-(4-methoxyphenyl)-(pyridin-2-ylamino)methyl]quinolin-6-ol
CID 7379855

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol?
The IUPAC name of 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol (CID 164687729) is 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol is O=[N+]([O-])c1cccc(C(Nc2ccccn2)c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol?
The InChIKey is AFDVBRZILVSMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c26-19-12-11-15-6-1-2-9-18(15)21(19)22(24-20-10-3-4-13-23-20)16-7-5-8-17(14-16)25(27)28/h1-14,22,26H,(H,23,24).
What are the key properties of 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol?
1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol has a molecular weight of 371.40 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)-(pyridin-2-ylamino)methyl]naphthalen-2-ol is sourced from PubChem (CID 164687729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).