4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide

C17H25N3O3 — CID 42988195

IUPAC4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-3-4-5-6-12(2)18-17(21)13-7-10-15(19-14-8-9-14)16(11-13)20(22)23/h7,10-12,14,19H,3-6,8-9H2,1-2H3,(H,18,21)
InChIKeyUYJSQAWFZLXULH-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.87
Rot. Bonds9

About 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide

4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide (PubChem CID 42988195) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
PubChem CID42988195
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide
SMILESCCCCCC(C)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O3/c1-3-4-5-6-12(2)18-17(21)13-7-10-15(19-14-8-9-14)16(11-13)20(22)23/h7,10-12,14,19H,3-6,8-9H2,1-2H3,(H,18,21)
InChIKeyUYJSQAWFZLXULH-UHFFFAOYSA-N
XLogP3.87
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(ethylamino)-N-hexan-2-yl-3-nitrobenzamide
CID 62200101
4-(cyclopropylamino)-N-[(2S)-4-(furan-2-yl)butan-2-yl]-3-nitrobenzamide
CID 9141880
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
(2R)-2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-3-methylbutanoic acid
CID 119368655
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
4-(cyclopropylamino)-N-(3-hydroxybutyl)-3-nitrobenzamide
CID 111433560
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
4-(cyclopropylamino)-3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 55657645
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
N-(3-amino-2-methylpropyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 119995566
4-(cyclopentylamino)-N-ethyl-3-nitrobenzamide
CID 82989614
3-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219095

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide?
The IUPAC name of 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide (CID 42988195) is 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide.
What is the SMILES notation for 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide?
The canonical SMILES for 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide is CCCCCC(C)NC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide?
The InChIKey is UYJSQAWFZLXULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-4-5-6-12(2)18-17(21)13-7-10-15(19-14-8-9-14)16(11-13)20(22)23/h7,10-12,14,19H,3-6,8-9H2,1-2H3,(H,18,21).
What are the key properties of 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide?
4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide has a molecular weight of 319.41 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N-heptan-2-yl-3-nitrobenzamide is sourced from PubChem (CID 42988195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).