N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide

C13H18N4O4 — CID 62169726

IUPACN-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NC(C)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-3-6-15-10-5-4-9(7-11(10)17(20)21)13(19)16-8(2)12(14)18/h4-5,7-8,15H,3,6H2,1-2H3,(H2,14,18)(H,16,19)
InChIKeyHAOBIHRYHHCZES-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.02
Rot. Bonds7

About N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide

N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide (PubChem CID 62169726) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
PubChem CID62169726
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NC(C)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N4O4/c1-3-6-15-10-5-4-9(7-11(10)17(20)21)13(19)16-8(2)12(14)18/h4-5,7-8,15H,3,6H2,1-2H3,(H2,14,18)(H,16,19)
InChIKeyHAOBIHRYHHCZES-UHFFFAOYSA-N
XLogP1.02
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
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-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
4-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 61465473
N-(2-ethoxyethyl)-3-nitro-4-(propylamino)benzamide
CID 62186883
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
4-(butylamino)-3-nitro-N'-propan-2-ylbenzenecarboximidamide
CID 11688250
3-nitro-4-(propylamino)-N-(thiolan-3-yl)benzamide
CID 103064692
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide (CID 62169726) is N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide is CCCNc1ccc(C(=O)NC(C)C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide?
The InChIKey is HAOBIHRYHHCZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-3-6-15-10-5-4-9(7-11(10)17(20)21)13(19)16-8(2)12(14)18/h4-5,7-8,15H,3,6H2,1-2H3,(H2,14,18)(H,16,19).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide?
N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide has a molecular weight of 294.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 62169726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).