N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide

C20H21N3O4S — CID 8677960

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1cc(NC(=O)CN(Cc2ccco2)Cc2cccs2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H21N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyUYZVUAMNBNPVFG-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.51
Rot. Bonds8

About N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide (PubChem CID 8677960) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
PubChem CID8677960
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
SMILESCc1cc(NC(=O)CN(Cc2ccco2)Cc2cccs2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H21N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24)
InChIKeyUYZVUAMNBNPVFG-UHFFFAOYSA-N
XLogP4.51
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8800992
2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8677941
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055265
N-(2,3-dimethylphenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677595
N-(2,6-dimethylphenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677649
2-[bis(furan-2-ylmethyl)amino]-N-(4-chloro-2-nitrophenyl)acetamide
CID 8841188
N-(4-chlorophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide
CID 8677854
2-[bis(thiophen-2-ylmethyl)amino]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8800904
2-[bis(thiophen-2-ylmethyl)amino]-N-(4-nitrophenyl)acetamide
CID 8800986
N-(furan-2-ylmethyl)-5-methyl-4-nitro-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 31836850
N-cyclopropyl-2-[[2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
CID 17426015
N-(5-chloro-2-nitrophenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 9334177

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide (CID 8677960) is N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide is Cc1cc(NC(=O)CN(Cc2ccco2)Cc2cccs2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
The InChIKey is UYZVUAMNBNPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-9-18(19(23(25)26)10-15(14)2)21-20(24)13-22(11-16-5-3-7-27-16)12-17-6-4-8-28-17/h3-10H,11-13H2,1-2H3,(H,21,24).
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide has a molecular weight of 399.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 8677960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).