N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide

C16H23N3O4 — CID 43019458

IUPACN-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11(2)7-8-12(3)18-15(20)10-17-16(21)13-5-4-6-14(9-13)19(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJGVHGXFGDNMEEZ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide

N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 43019458) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID43019458
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-11(2)7-8-12(3)18-15(20)10-17-16(21)13-5-4-6-14(9-13)19(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJGVHGXFGDNMEEZ-UHFFFAOYSA-N
XLogP2.27
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
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-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
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N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395601

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide (CID 43019458) is N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide is CC(C)CCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is JGVHGXFGDNMEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11(2)7-8-12(3)18-15(20)10-17-16(21)13-5-4-6-14(9-13)19(22)23/h4-6,9,11-12H,7-8,10H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide?
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 43019458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).