2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide

C21H27N3O4 — CID 19797631

IUPAC2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide
SMILESCc1cc(C)cc(CCCNC(=O)Cc2ccc(OCCN)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N3O4/c1-15-10-16(2)12-17(11-15)4-3-8-23-21(25)14-18-5-6-20(28-9-7-22)19(13-18)24(26)27/h5-6,10-13H,3-4,7-9,14,22H2,1-2H3,(H,23,25)
InChIKeyXPXHHPOEMSBIFP-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.84
Rot. Bonds10

About 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide

2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide (PubChem CID 19797631) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide
PubChem CID19797631
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide
SMILESCc1cc(C)cc(CCCNC(=O)Cc2ccc(OCCN)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H27N3O4/c1-15-10-16(2)12-17(11-15)4-3-8-23-21(25)14-18-5-6-20(28-9-7-22)19(13-18)24(26)27/h5-6,10-13H,3-4,7-9,14,22H2,1-2H3,(H,23,25)
InChIKeyXPXHHPOEMSBIFP-UHFFFAOYSA-N
XLogP2.84
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-amino-4-(2-aminoethoxy)phenyl]-N-[3-(3,4-dimethylphenyl)propyl]acetamide
CID 19797599
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119406880
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
2-[4-(2-aminoethoxy)-3-[3-(4-methylphenyl)propylamino]phenyl]acetamide
CID 54357280
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
2-[3-amino-4-(2-aminoethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]acetamide
CID 19797607
N-(3-aminopropyl)-2-[4-(diethylsulfamoyl)-2-nitrophenoxy]acetamide
CID 119407055
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
N-(3-aminopropyl)-3-(2-nitrophenoxy)propanamide;hydrochloride
CID 119407258
2-(2,4-dinitrophenoxy)-N-(2-methoxyethyl)acetamide
CID 17359083
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide?
The IUPAC name of 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide (CID 19797631) is 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide.
What is the SMILES notation for 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide?
The canonical SMILES for 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide is Cc1cc(C)cc(CCCNC(=O)Cc2ccc(OCCN)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide?
The InChIKey is XPXHHPOEMSBIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-15-10-16(2)12-17(11-15)4-3-8-23-21(25)14-18-5-6-20(28-9-7-22)19(13-18)24(26)27/h5-6,10-13H,3-4,7-9,14,22H2,1-2H3,(H,23,25).
What are the key properties of 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide?
2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethoxy)-3-nitrophenyl]-N-[3-(3,5-dimethylphenyl)propyl]acetamide is sourced from PubChem (CID 19797631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).