4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide

C18H19N3O4 — CID 95177190

IUPAC4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)NC[C@@]2(O)CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c19-15-8-7-13(10-16(15)21(24)25)17(22)20-11-18(23)9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10,23H,3,5,9,11,19H2,(H,20,22)/t18-/m0/s1
InChIKeyPFXKNPSUCRZRRT-SFHVURJKSA-N
MW341.37 g/mol
LogP2.13
Rot. Bonds4

About 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide

4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide (PubChem CID 95177190) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
PubChem CID95177190
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide
SMILESNc1ccc(C(=O)NC[C@@]2(O)CCCc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O4/c19-15-8-7-13(10-16(15)21(24)25)17(22)20-11-18(23)9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10,23H,3,5,9,11,19H2,(H,20,22)/t18-/m0/s1
InChIKeyPFXKNPSUCRZRRT-SFHVURJKSA-N
XLogP2.13
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-amino-N-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-nitrobenzamide
CID 119124160
4-ethoxy-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-methylbenzamide
CID 86939098
3,4-difluoro-N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]benzamide
CID 95983082
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 75462892
4-amino-3-nitro-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7550785
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-nitrobenzamide
CID 8921001
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 111110472
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3,5-dimethylbenzamide
CID 90498997
1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 111110367
4-bromo-3-nitro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 30389994
N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-4-(1,3-oxazol-5-yl)benzamide
CID 95177148
methyl 4-[[(1R)-1-hydroxy-2,3-dihydroinden-1-yl]methylcarbamoyl]benzoate
CID 95983100

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide (CID 95177190) is 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide is Nc1ccc(C(=O)NC[C@@]2(O)CCCc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide?
The InChIKey is PFXKNPSUCRZRRT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3O4/c19-15-8-7-13(10-16(15)21(24)25)17(22)20-11-18(23)9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8,10,23H,3,5,9,11,19H2,(H,20,22)/t18-/m0/s1.
What are the key properties of 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide?
4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[(1R)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 95177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).