N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

C15H21N3O3 — CID 107401291

IUPACN-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(CC1CCC1)C(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C15H21N3O3/c1-3-17(10-11-5-4-6-11)15(19)13-9-12(18(20)21)7-8-14(13)16-2/h7-9,11,16H,3-6,10H2,1-2H3
InChIKeyCELKFHSLVPLTKI-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds6

About N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide

N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (PubChem CID 107401291) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
PubChem CID107401291
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
SMILESCCN(CC1CCC1)C(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C15H21N3O3/c1-3-17(10-11-5-4-6-11)15(19)13-9-12(18(20)21)7-8-14(13)16-2/h7-9,11,16H,3-6,10H2,1-2H3
InChIKeyCELKFHSLVPLTKI-UHFFFAOYSA-N
XLogP2.90
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
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

N-ethyl-2-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 79481856
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-2-nitrobenzamide
CID 63939145
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
2-(methylamino)-N-[(2-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 107420613
2,3-dichloro-N-(cyclopropylmethyl)-N-ethyl-5-nitrobenzamide
CID 107188914
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
N-ethyl-2-hydrazinyl-N-(2-methylbutyl)-5-nitrobenzamide
CID 79482467
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
N-(cyclobutylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]ethanamine
CID 107401482
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The IUPAC name of N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide (CID 107401291) is N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The canonical SMILES for N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide is CCN(CC1CCC1)C(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
The InChIKey is CELKFHSLVPLTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-17(10-11-5-4-6-11)15(19)13-9-12(18(20)21)7-8-14(13)16-2/h7-9,11,16H,3-6,10H2,1-2H3.
What are the key properties of N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide?
N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide is sourced from PubChem (CID 107401291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).