3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

C17H21N3O4 — CID 47078033

IUPAC3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCCN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1C)Cc1ccco1
InChIInChI=1S/C17H21N3O4/c1-3-19(12-15-5-4-10-24-15)9-8-17(21)18-16-7-6-14(20(22)23)11-13(16)2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,18,21)
InChIKeyHADYGIVSHDFUKF-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.35
Rot. Bonds8

About 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide

3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (PubChem CID 47078033) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
PubChem CID47078033
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
SMILESCCN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1C)Cc1ccco1
InChIInChI=1S/C17H21N3O4/c1-3-19(12-15-5-4-10-24-15)9-8-17(21)18-16-7-6-14(20(22)23)11-13(16)2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,18,21)
InChIKeyHADYGIVSHDFUKF-UHFFFAOYSA-N
XLogP3.35
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.35
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-[ethyl(2-methylprop-2-enyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 86917891
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
3-[ethyl(2-hydroxyethyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 75405381
N-(furan-2-ylmethyl)-2-(2-methyl-4-nitroanilino)acetamide
CID 78815640
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 38508977
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572
2-[ethyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 78787600
2-[bis(furan-2-ylmethyl)amino]-N-(4-chloro-2-nitrophenyl)acetamide
CID 8841188
3-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(2-methyl-4-nitrophenyl)propanamide
CID 56542624
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8932775
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879587

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The IUPAC name of 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide (CID 47078033) is 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is CCN(CCC(=O)Nc1ccc([N+](=O)[O-])cc1C)Cc1ccco1.
What is the InChIKey of 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
The InChIKey is HADYGIVSHDFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-19(12-15-5-4-10-24-15)9-8-17(21)18-16-7-6-14(20(22)23)11-13(16)2/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,18,21).
What are the key properties of 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide?
3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide has a molecular weight of 331.37 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(furan-2-ylmethyl)amino]-N-(2-methyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 47078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).