N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide

C22H21N3O4 — CID 9187125

IUPACN-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
SMILESO=C(Nc1ccc2ccccc2c1)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-22(24-18-9-7-15-4-1-2-5-16(15)12-18)17-8-10-20(21(13-17)25(27)28)23-14-19-6-3-11-29-19/h1-2,4-5,7-10,12-13,19,23H,3,6,11,14H2,(H,24,26)/t19-/m0/s1
InChIKeyJNJNVKUBTHRRBX-IBGZPJMESA-N
MW391.43 g/mol
LogP4.59
Rot. Bonds6

About N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide

N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide (PubChem CID 9187125) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide.

Molecular Properties

Compound NameN-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
PubChem CID9187125
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC NameN-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide
SMILESO=C(Nc1ccc2ccccc2c1)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O4/c26-22(24-18-9-7-15-4-1-2-5-16(15)12-18)17-8-10-20(21(13-17)25(27)28)23-14-19-6-3-11-29-19/h1-2,4-5,7-10,12-13,19,23H,3,6,11,14H2,(H,24,26)/t19-/m0/s1
InChIKeyJNJNVKUBTHRRBX-IBGZPJMESA-N
XLogP4.59
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-(2-cyanoethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 9107631
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
N-cyclopropyl-3-nitro-4-[(2-phenyloxan-3-yl)methylamino]benzamide
CID 47983492
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
(2S)-1-[4-(naphthalen-2-ylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxamide
CID 9113288
2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)aniline
CID 41168819
5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 40785086
2-fluoro-4-nitro-5-(oxan-2-ylmethylamino)benzoic acid
CID 104699844
4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-nitro-N-[[(2S)-oxolan-2-yl]methyl]aniline
CID 7123560

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide?
The IUPAC name of N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide (CID 9187125) is N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide.
What is the SMILES notation for N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide?
The canonical SMILES for N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide is O=C(Nc1ccc2ccccc2c1)c1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide?
The InChIKey is JNJNVKUBTHRRBX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O4/c26-22(24-18-9-7-15-4-1-2-5-16(15)12-18)17-8-10-20(21(13-17)25(27)28)23-14-19-6-3-11-29-19/h1-2,4-5,7-10,12-13,19,23H,3,6,11,14H2,(H,24,26)/t19-/m0/s1.
What are the key properties of N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide?
N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide has a molecular weight of 391.43 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-2-yl-3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]benzamide is sourced from PubChem (CID 9187125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).