N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide

C17H19N3O3 — CID 118607309

IUPACN-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide
SMILESCN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-19(13-14-5-3-2-4-6-14)12-11-18-17(21)15-7-9-16(10-8-15)20(22)23/h2-10H,11-13H2,1H3,(H,18,21)
InChIKeySKTMHNRJFMSGMD-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.46
Rot. Bonds7

About N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide

N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide (PubChem CID 118607309) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide
PubChem CID118607309
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide
SMILESCN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C17H19N3O3/c1-19(13-14-5-3-2-4-6-14)12-11-18-17(21)15-7-9-16(10-8-15)20(22)23/h2-10H,11-13H2,1H3,(H,18,21)
InChIKeySKTMHNRJFMSGMD-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
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

CID 4913
CID 4913
CID 4342
CID 4342
CID 66068
CID 66068
CID 71417
CID 71417
CID 3994
CID 3994
CID 17549
CID 17549
CID 577832
CID 577832
CID 58505
CID 58505
CID 6918714
CID 6918714
CID 9799221
CID 9799221
CID 458760
CID 458760
CID 2794133
CID 2794133

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide (CID 118607309) is N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide is CN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide?
The InChIKey is SKTMHNRJFMSGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-19(13-14-5-3-2-4-6-14)12-11-18-17(21)15-7-9-16(10-8-15)20(22)23/h2-10H,11-13H2,1H3,(H,18,21).
What are the key properties of N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide?
N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide has a molecular weight of 313.36 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(methyl)amino]ethyl]-4-nitrobenzamide is sourced from PubChem (CID 118607309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).