N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide

C14H22N4O3 — CID 82993036

IUPACN-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)c1
InChIInChI=1S/C14H22N4O3/c1-10(2)17(4)8-7-16-12-9-11(14(19)15-3)5-6-13(12)18(20)21/h5-6,9-10,16H,7-8H2,1-4H3,(H,15,19)
InChIKeyBDDSXTKQBACUSH-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.71
Rot. Bonds7

About N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide

N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide (PubChem CID 82993036) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
PubChem CID82993036
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC NameN-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
SMILESCNC(=O)c1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)c1
InChIInChI=1S/C14H22N4O3/c1-10(2)17(4)8-7-16-12-9-11(14(19)15-3)5-6-13(12)18(20)21/h5-6,9-10,16H,7-8H2,1-4H3,(H,15,19)
InChIKeyBDDSXTKQBACUSH-UHFFFAOYSA-N
XLogP1.71
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
N-methyl-4-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 82992823
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
CID 82992838
4-[2-[ethyl(methyl)amino]ethylamino]-N-methyl-3-nitrobenzamide
CID 47446312
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
4-hydrazinyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitrobenzamide
CID 62640596
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
N,N-dimethyl-3-(4-methylpentylamino)-4-nitrobenzamide
CID 82990644
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide?
The IUPAC name of N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide (CID 82993036) is N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide.
What is the SMILES notation for N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide?
The canonical SMILES for N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide is CNC(=O)c1ccc([N+](=O)[O-])c(NCCN(C)C(C)C)c1.
What is the InChIKey of N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide?
The InChIKey is BDDSXTKQBACUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10(2)17(4)8-7-16-12-9-11(14(19)15-3)5-6-13(12)18(20)21/h5-6,9-10,16H,7-8H2,1-4H3,(H,15,19).
What are the key properties of N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide?
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide is sourced from PubChem (CID 82993036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).