N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide

C19H21N3O5 — CID 9253554

IUPACN-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCC[C@H](C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-3-13(2)20-18(23)12-27-17-9-7-15(8-10-17)21-19(24)14-5-4-6-16(11-14)22(25)26/h4-11,13H,3,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyAQCVSPJTZPNOLF-ZDUSSCGKSA-N
MW371.39 g/mol
LogP3.14
Rot. Bonds8

About N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide

N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide (PubChem CID 9253554) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
PubChem CID9253554
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
SMILESCC[C@H](C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O5/c1-3-13(2)20-18(23)12-27-17-9-7-15(8-10-17)21-19(24)14-5-4-6-16(11-14)22(25)26/h4-11,13H,3,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyAQCVSPJTZPNOLF-ZDUSSCGKSA-N
XLogP3.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.14
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

N-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253549
3-nitro-N-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]benzamide
CID 9253545
N-[4-[2-[di(propan-2-yl)amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253599
N-butan-2-yl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 17198813
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[4-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253557
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
3-nitro-N-(4-pentoxyphenyl)benzamide
CID 2281129
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide (CID 9253554) is N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide is CC[C@H](C)NC(=O)COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
The InChIKey is AQCVSPJTZPNOLF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-3-13(2)20-18(23)12-27-17-9-7-15(8-10-17)21-19(24)14-5-4-6-16(11-14)22(25)26/h4-11,13H,3,12H2,1-2H3,(H,20,23)(H,21,24)/t13-/m0/s1.
What are the key properties of N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide?
N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide has a molecular weight of 371.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 9253554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).