N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide

C14H21N3O3 — CID 62680324

IUPACN-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H21N3O3/c1-4-6-11(5-2)16-14(18)10-7-8-13(17(19)20)12(9-10)15-3/h7-9,11,15H,4-6H2,1-3H3,(H,16,18)
InChIKeyCVBSTVUJHNWUKU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.94
Rot. Bonds7

About N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide

N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide (PubChem CID 62680324) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide.

Molecular Properties

Compound NameN-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
PubChem CID62680324
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-hexan-3-yl-3-(methylamino)-4-nitrobenzamide
SMILESCCCC(CC)NC(=O)c1ccc([N+](=O)[O-])c(NC)c1
InChIInChI=1S/C14H21N3O3/c1-4-6-11(5-2)16-14(18)10-7-8-13(17(19)20)12(9-10)15-3/h7-9,11,15H,4-6H2,1-3H3,(H,16,18)
InChIKeyCVBSTVUJHNWUKU-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(ethylamino)-N-hexan-3-yl-4-nitrobenzamide
CID 62680325
4-fluoro-N-hexan-3-yl-3-nitrobenzamide
CID 55031524
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-[4-(dimethylamino)butan-2-yl]-3-(methylamino)-4-nitrobenzamide
CID 62681770
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
3-(methylamino)-N-(1-methylsulfonylpropan-2-yl)-4-nitrobenzamide
CID 64642302
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide?
The IUPAC name of N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide (CID 62680324) is N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide.
What is the SMILES notation for N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide?
The canonical SMILES for N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide is CCCC(CC)NC(=O)c1ccc([N+](=O)[O-])c(NC)c1.
What is the InChIKey of N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide?
The InChIKey is CVBSTVUJHNWUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-6-11(5-2)16-14(18)10-7-8-13(17(19)20)12(9-10)15-3/h7-9,11,15H,4-6H2,1-3H3,(H,16,18).
What are the key properties of N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide?
N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-3-(methylamino)-4-nitrobenzamide is sourced from PubChem (CID 62680324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).