4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide

C14H21N3O4 — CID 103918157

IUPAC4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCCCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-12(13(10-11)17(20)21)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyPMKKVPFSEOPMKL-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.92
Rot. Bonds9

About 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide

4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide (PubChem CID 103918157) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
PubChem CID103918157
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
SMILESCNC(=O)c1ccc(NCCCCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-12(13(10-11)17(20)21)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyPMKKVPFSEOPMKL-UHFFFAOYSA-N
XLogP1.92
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N-methyl-3-nitro-4-(3,3,3-trifluoropropylamino)benzamide
CID 79034012
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
N-methyl-3-nitro-4-(2-thiophen-2-ylethylamino)benzamide
CID 78969745

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide (CID 103918157) is 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide is CNC(=O)c1ccc(NCCCCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is PMKKVPFSEOPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-14(19)11-6-7-12(13(10-11)17(20)21)16-8-4-2-3-5-9-18/h6-7,10,16,18H,2-5,8-9H2,1H3,(H,15,19).
What are the key properties of 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide?
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 103918157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).