3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide

C22H22N4O5 — CID 56535094

IUPAC3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C22H22N4O5/c1-15(25-22(28)17-7-2-9-18(14-17)26(29)30)21(27)24-12-5-13-31-19-10-3-6-16-8-4-11-23-20(16)19/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOBCZNONPINZIOI-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.85
Rot. Bonds9

About 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide (PubChem CID 56535094) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide
PubChem CID56535094
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C22H22N4O5/c1-15(25-22(28)17-7-2-9-18(14-17)26(29)30)21(27)24-12-5-13-31-19-10-3-6-16-8-4-11-23-20(16)19/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28)
InChIKeyOBCZNONPINZIOI-UHFFFAOYSA-N
XLogP2.85
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]benzamide
CID 47106862
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
3-nitro-N-[1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 85487705
3-ethoxy-N-(3-quinolin-8-yloxypropyl)benzamide
CID 56534641
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
N-[1-[2-(4-methylphenyl)sulfanylethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78811232
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
N-[1-[2-(3-chlorophenyl)ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 78792128
2-phenylsulfanyl-N-(3-quinolin-8-yloxypropyl)propanamide
CID 56543299
N-[1-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119525599

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide (CID 56535094) is 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)NCCCOc1cccc2cccnc12.
What is the InChIKey of 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide?
The InChIKey is OBCZNONPINZIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15(25-22(28)17-7-2-9-18(14-17)26(29)30)21(27)24-12-5-13-31-19-10-3-6-16-8-4-11-23-20(16)19/h2-4,6-11,14-15H,5,12-13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide has a molecular weight of 422.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-(3-quinolin-8-yloxypropylamino)propan-2-yl]benzamide is sourced from PubChem (CID 56535094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).