3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

C13H16N4O6 — CID 14440643

IUPAC3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O6/c1-3-4-14-12(18)8(2)15-13(19)9-5-10(16(20)21)7-11(6-9)17(22)23/h5-8H,3-4H2,1-2H3,(H,14,18)(H,15,19)/t8-/m0/s1
InChIKeyUESBHHVCXNBQRW-QMMMGPOBSA-N
MW324.29 g/mol
LogP1.15
Rot. Bonds7

About 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide

3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (PubChem CID 14440643) has the molecular formula C13H16N4O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
PubChem CID14440643
Molecular FormulaC13H16N4O6
Molecular Weight324.29 g/mol
Exact Mass324.11
IUPAC Name3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
SMILESCCCNC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O6/c1-3-4-14-12(18)8(2)15-13(19)9-5-10(16(20)21)7-11(6-9)17(22)23/h5-8H,3-4H2,1-2H3,(H,14,18)(H,15,19)/t8-/m0/s1
InChIKeyUESBHHVCXNBQRW-QMMMGPOBSA-N
XLogP1.15
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
2,6-dichloro-N-[1-oxo-1-(propylamino)propan-2-yl]pyridine-4-carboxamide
CID 60659620
4-amino-3,5-difluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 63185587
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
CID 171395593
(2R)-2-[(4-nitrophenyl)carbamoylamino]-N-propylpropanamide
CID 39963659
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide (CID 14440643) is 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is CCCNC(=O)[C@H](C)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
The InChIKey is UESBHHVCXNBQRW-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N4O6/c1-3-4-14-12(18)8(2)15-13(19)9-5-10(16(20)21)7-11(6-9)17(22)23/h5-8H,3-4H2,1-2H3,(H,14,18)(H,15,19)/t8-/m0/s1.
What are the key properties of 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide?
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide has a molecular weight of 324.29 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide is sourced from PubChem (CID 14440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).