N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide

C28H41N3O4 — CID 158896077

IUPACN-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(C(C)C)cc([N+](=O)[O-])cc1C(C)C.CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H20N2O3.C14H21NO/c1-8(2)12-6-11(16(18)19)7-13(9(3)4)14(12)15-10(5)17;1-9(2)12-7-6-8-13(10(3)4)14(12)15-11(5)16/h6-9H,1-5H3,(H,15,17);6-10H,1-5H3,(H,15,16)
InChIKeyJEVRLKZAWAPAOR-UHFFFAOYSA-N
MW483.65 g/mol
LogP7.69
Rot. Bonds7

About N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide

N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 158896077) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID158896077
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1c(C(C)C)cc([N+](=O)[O-])cc1C(C)C.CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H20N2O3.C14H21NO/c1-8(2)12-6-11(16(18)19)7-13(9(3)4)14(12)15-10(5)17;1-9(2)12-7-6-8-13(10(3)4)14(12)15-11(5)16/h6-9H,1-5H3,(H,15,17);6-10H,1-5H3,(H,15,16)
InChIKeyJEVRLKZAWAPAOR-UHFFFAOYSA-N
XLogP7.69
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 57.69
H-Bond Donors ≤ 52
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

N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
CID 2954978
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406605
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
(2R)-N-(2-methyl-6-propan-2-ylphenyl)-2-(4-nitrophenoxy)propanamide
CID 7816896
N-(2-methyl-6-propan-2-ylphenyl)-2,4-dinitrobenzamide
CID 3565991
N,N-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 67447227
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-nitrophenyl)sulfonylanilino)propanamide
CID 139806984
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 10553612
N-[2,6-di(propan-2-yl)phenyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9344586

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide (CID 158896077) is N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide is CC(=O)Nc1c(C(C)C)cc([N+](=O)[O-])cc1C(C)C.CC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is JEVRLKZAWAPAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.C14H21NO/c1-8(2)12-6-11(16(18)19)7-13(9(3)4)14(12)15-10(5)17;1-9(2)12-7-6-8-13(10(3)4)14(12)15-11(5)16/h6-9H,1-5H3,(H,15,17);6-10H,1-5H3,(H,15,16).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide?
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 483.65 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 158896077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).