3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide

C13H16N4O4 — CID 115549268

IUPAC3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCCC(=O)NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c14-10-3-1-2-9(12(10)17(20)21)13(19)15-7-6-11(18)16-8-4-5-8/h1-3,8H,4-7,14H2,(H,15,19)(H,16,18)
InChIKeyWTOWFBAVVRVAGK-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.58
Rot. Bonds6

About 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide

3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide (PubChem CID 115549268) has the molecular formula C13H16N4O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
PubChem CID115549268
Molecular FormulaC13H16N4O4
Molecular Weight292.29 g/mol
Exact Mass292.12
IUPAC Name3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCCC(=O)NC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c14-10-3-1-2-9(12(10)17(20)21)13(19)15-7-6-11(18)16-8-4-5-8/h1-3,8H,4-7,14H2,(H,15,19)(H,16,18)
InChIKeyWTOWFBAVVRVAGK-UHFFFAOYSA-N
XLogP0.58
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115548779
2-amino-N-[4-(cyclopropylamino)-4-oxobutyl]-5-methylbenzamide
CID 79386137
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-4-fluorobenzamide
CID 79400649
3-bromo-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbenzamide
CID 79401552
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide (CID 115549268) is 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide is Nc1cccc(C(=O)NCCC(=O)NC2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide?
The InChIKey is WTOWFBAVVRVAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c14-10-3-1-2-9(12(10)17(20)21)13(19)15-7-6-11(18)16-8-4-5-8/h1-3,8H,4-7,14H2,(H,15,19)(H,16,18).
What are the key properties of 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide?
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide has a molecular weight of 292.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide is sourced from PubChem (CID 115549268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).