N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide

C18H18N4O7 — CID 21213315

IUPACN-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)COc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O7/c1-11(2)18(24)20-13-5-3-4-12(6-13)19-17(23)10-29-16-8-14(21(25)26)7-15(9-16)22(27)28/h3-9,11H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWKLIQIGHRITOMQ-UHFFFAOYSA-N
MW402.36 g/mol
LogP3.12
Rot. Bonds8

About N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide

N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide (PubChem CID 21213315) has the molecular formula C18H18N4O7 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide
PubChem CID21213315
Molecular FormulaC18H18N4O7
Molecular Weight402.36 g/mol
Exact Mass402.12
IUPAC NameN-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)COc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O7/c1-11(2)18(24)20-13-5-3-4-12(6-13)19-17(23)10-29-16-8-14(21(25)26)7-15(9-16)22(27)28/h3-9,11H,10H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyWKLIQIGHRITOMQ-UHFFFAOYSA-N
XLogP3.12
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 1295054
N-[3-[[2-(3-methoxyphenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 87016346
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl] acetate
CID 17341790
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
N-butan-2-yl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 17198813
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide (CID 21213315) is N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=O)COc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide?
The InChIKey is WKLIQIGHRITOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7/c1-11(2)18(24)20-13-5-3-4-12(6-13)19-17(23)10-29-16-8-14(21(25)26)7-15(9-16)22(27)28/h3-9,11H,10H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide?
N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide has a molecular weight of 402.36 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 21213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).