N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C16H23N3O4 — CID 51166057

IUPACN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCCCN(CC)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-4-6-10-18(5-2)16(21)12(3)17-15(20)13-8-7-9-14(11-13)19(22)23/h7-9,11-12H,4-6,10H2,1-3H3,(H,17,20)
InChIKeySSJUGVHJEACZCF-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.36
Rot. Bonds8

About N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 51166057) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID51166057
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCCCN(CC)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H23N3O4/c1-4-6-10-18(5-2)16(21)12(3)17-15(20)13-8-7-9-14(11-13)19(22)23/h7-9,11-12H,4-6,10H2,1-3H3,(H,17,20)
InChIKeySSJUGVHJEACZCF-UHFFFAOYSA-N
XLogP2.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.36
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-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51177345
N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 95246746
N-[1-[ethyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51087049
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
N-[1-(diethylamino)-1-oxopropan-2-yl]-3-iodobenzamide
CID 54938221
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108

Frequently Asked Questions

What is the IUPAC name of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 51166057) is N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCCCN(CC)C(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is SSJUGVHJEACZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-6-10-18(5-2)16(21)12(3)17-15(20)13-8-7-9-14(11-13)19(22)23/h7-9,11-12H,4-6,10H2,1-3H3,(H,17,20).
What are the key properties of N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 321.38 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 51166057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).