2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide

C16H19N3O3S — CID 119107804

IUPAC2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-2-9-18-16(20)11-17-10-14-7-8-15(23-14)12-3-5-13(6-4-12)19(21)22/h3-8,17H,2,9-11H2,1H3,(H,18,20)
InChIKeyXNJJNXMNTFSGDT-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.94
Rot. Bonds8

About 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide

2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide (PubChem CID 119107804) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide
PubChem CID119107804
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-2-9-18-16(20)11-17-10-14-7-8-15(23-14)12-3-5-13(6-4-12)19(21)22/h3-8,17H,2,9-11H2,1H3,(H,18,20)
InChIKeyXNJJNXMNTFSGDT-UHFFFAOYSA-N
XLogP2.94
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
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-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]propan-1-ol
CID 110929286
2-[(5-methylthiophen-2-yl)methylamino]-N-propylacetamide
CID 43399922
N-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]acetamide
CID 43223958
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
[1-[[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]methyl]cyclopropyl]methanol
CID 111579388
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123017
N-(2-methoxyethyl)-2-[(4-nitrophenyl)methylamino]acetamide
CID 60691812
2-methyl-1-[4-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]piperidin-1-yl]propan-1-one
CID 119107964
2-[(2-fluoro-3-nitrophenyl)methylamino]-N-propylacetamide
CID 107348960
(1R)-N-[[5-(4-nitrophenyl)thiophen-2-yl]methyl]-1-phenylethanamine
CID 124690099
2-(2-methyl-5-nitroanilino)-N-propylacetamide
CID 32894813
2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide?
The IUPAC name of 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide (CID 119107804) is 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide is CCCNC(=O)CNCc1ccc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide?
The InChIKey is XNJJNXMNTFSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-2-9-18-16(20)11-17-10-14-7-8-15(23-14)12-3-5-13(6-4-12)19(21)22/h3-8,17H,2,9-11H2,1H3,(H,18,20).
What are the key properties of 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide?
2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide has a molecular weight of 333.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)thiophen-2-yl]methylamino]-N-propylacetamide is sourced from PubChem (CID 119107804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).