2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide

C21H27N3O3 — CID 24568213

IUPAC2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESCC(C)C(NC(=O)CN(C)C(C)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-15(2)21(17-9-6-5-7-10-17)22-20(25)14-23(4)16(3)18-11-8-12-19(13-18)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyOLMZKXNRKGOFBO-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.10
Rot. Bonds8

About 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide

2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide (PubChem CID 24568213) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
PubChem CID24568213
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide
SMILESCC(C)C(NC(=O)CN(C)C(C)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C21H27N3O3/c1-15(2)21(17-9-6-5-7-10-17)22-20(25)14-23(4)16(3)18-11-8-12-19(13-18)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25)
InChIKeyOLMZKXNRKGOFBO-UHFFFAOYSA-N
XLogP4.10
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 42937133
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-(3-chloro-4-fluorophenyl)-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 46563808
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011169
2-[furan-2-ylmethyl-[2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetyl]amino]-N-phenylacetamide
CID 51556441
2-[methyl-[(1R)-1-phenylethyl]amino]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 51730175
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 47011171
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide
CID 51565631
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
2-[2-methylpropyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65063913
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide?
The IUPAC name of 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide (CID 24568213) is 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide?
The canonical SMILES for 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide is CC(C)C(NC(=O)CN(C)C(C)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide?
The InChIKey is OLMZKXNRKGOFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(2)21(17-9-6-5-7-10-17)22-20(25)14-23(4)16(3)18-11-8-12-19(13-18)24(26)27/h5-13,15-16,21H,14H2,1-4H3,(H,22,25).
What are the key properties of 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide?
2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(3-nitrophenyl)ethyl]amino]-N-(2-methyl-1-phenylpropyl)acetamide is sourced from PubChem (CID 24568213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).