N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide

C17H21N3O4 — CID 47011162

IUPACN-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide
SMILESCC(C(=O)NCc1ccco1)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4/c1-12(14-6-4-7-15(10-14)20(22)23)19(3)13(2)17(21)18-11-16-8-5-9-24-16/h4-10,12-13H,11H2,1-3H3,(H,18,21)
InChIKeyHDBBLZAYSDQIAB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.89
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide

N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide (PubChem CID 47011162) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide
PubChem CID47011162
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC NameN-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide
SMILESCC(C(=O)NCc1ccco1)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O4/c1-12(14-6-4-7-15(10-14)20(22)23)19(3)13(2)17(21)18-11-16-8-5-9-24-16/h4-10,12-13H,11H2,1-3H3,(H,18,21)
InChIKeyHDBBLZAYSDQIAB-UHFFFAOYSA-N
XLogP2.89
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
N-[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 41143393
N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47011175
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
2-[furan-2-ylmethyl-[2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-N-phenylacetamide
CID 51556441
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 24686555
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403
2-[2-aminoethyl(methyl)amino]-N-(furan-2-ylmethyl)propanamide
CID 61348725
N-(furan-2-ylmethyl)-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7254174
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 51729179

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide (CID 47011162) is N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide is CC(C(=O)NCc1ccco1)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide?
The InChIKey is HDBBLZAYSDQIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12(14-6-4-7-15(10-14)20(22)23)19(3)13(2)17(21)18-11-16-8-5-9-24-16/h4-10,12-13H,11H2,1-3H3,(H,18,21).
What are the key properties of N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide?
N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide has a molecular weight of 331.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 47011162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).