3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide

C18H19N3O4 — CID 124606824

IUPAC3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H](c2ccccc2)[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c19-18(22)13-8-9-14(15(11-13)21(23)24)20-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16-17,20H,4,7,10H2,(H2,19,22)/t16-,17+/m1/s1
InChIKeySIEHXJYWDDUEBM-SJORKVTESA-N
MW341.37 g/mol
LogP3.03
Rot. Bonds6

About 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide

3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide (PubChem CID 124606824) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide.

Molecular Properties

Compound Name3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide
PubChem CID124606824
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide
SMILESNC(=O)c1ccc(N[C@@H](c2ccccc2)[C@H]2CCCO2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c19-18(22)13-8-9-14(15(11-13)21(23)24)20-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16-17,20H,4,7,10H2,(H2,19,22)/t16-,17+/m1/s1
InChIKeySIEHXJYWDDUEBM-SJORKVTESA-N
XLogP3.03
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.03
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-nitro-3-[1-(oxolan-2-yl)ethylamino]benzamide
CID 82995799
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
4-[(2-cyclopropyloxolan-3-yl)amino]-3-nitrobenzamide
CID 103863930
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326
N-[cyclopropyl(phenyl)methyl]-4-fluoro-2-nitroaniline
CID 60706732
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
4-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-3-nitrobenzamide
CID 9026086
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzamide
CID 7810315

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide?
The IUPAC name of 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide (CID 124606824) is 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide.
What is the SMILES notation for 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide?
The canonical SMILES for 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide is NC(=O)c1ccc(N[C@@H](c2ccccc2)[C@H]2CCCO2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide?
The InChIKey is SIEHXJYWDDUEBM-SJORKVTESA-N. The full InChI is InChI=1S/C18H19N3O4/c19-18(22)13-8-9-14(15(11-13)21(23)24)20-17(16-7-4-10-25-16)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16-17,20H,4,7,10H2,(H2,19,22)/t16-,17+/m1/s1.
What are the key properties of 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide?
3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[(S)-[(2R)-oxolan-2-yl]-phenylmethyl]amino]benzamide is sourced from PubChem (CID 124606824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).