N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide

C16H23N3O4 — CID 51185717

IUPACN-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-3-4-5-7-12(2)18-15(20)11-17-16(21)13-8-6-9-14(10-13)19(22)23/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyWKOPRFMHPYPYGH-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.41
Rot. Bonds9

About N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide

N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 51185717) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID51185717
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-3-4-5-7-12(2)18-15(20)11-17-16(21)13-8-6-9-14(10-13)19(22)23/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,17,21)(H,18,20)
InChIKeyWKOPRFMHPYPYGH-UHFFFAOYSA-N
XLogP2.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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N-(4-methylpentyl)-3-nitrobenzamide
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N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
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N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
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3-nitro-N'-tetradecanoylbenzohydrazide
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CID 120829926

Frequently Asked Questions

What is the IUPAC name of N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide (CID 51185717) is N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide is CCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is WKOPRFMHPYPYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-4-5-7-12(2)18-15(20)11-17-16(21)13-8-6-9-14(10-13)19(22)23/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,17,21)(H,18,20).
What are the key properties of N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 51185717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).