2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide

C16H25N3O3 — CID 46594715

IUPAC2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(C)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-7-8-13(9-14(11)19(21)22)17-15(20)10-18(6)12(2)16(3,4)5/h7-9,12H,10H2,1-6H3,(H,17,20)
InChIKeyYCQJMSAKZYYTLK-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.21
Rot. Bonds5

About 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide

2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 46594715) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID46594715
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN(C)C(C)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O3/c1-11-7-8-13(9-14(11)19(21)22)17-15(20)10-18(6)12(2)16(3,4)5/h7-9,12H,10H2,1-6H3,(H,17,20)
InChIKeyYCQJMSAKZYYTLK-UHFFFAOYSA-N
XLogP3.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.21
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

4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327
2-[[(4-fluorophenyl)-phenylmethyl]-methylamino]-N-(4-methyl-3-nitrophenyl)acetamide
CID 16962341
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 40618321
2-methyl-N-[4-methyl-3-[[2-(4-methyl-3-nitroanilino)-2-oxoethyl]amino]phenyl]propanamide
CID 55892711
N-methyl-N-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]-2-pyrazol-1-ylpropanamide
CID 60523894
1-(2-hydroxypropyl)-3-(4-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 111754156
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230
2-hydroxyethyl N-(4-methyl-3-nitrophenyl)carbamate
CID 79345948
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
N-(4-methyl-3-nitrophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]acetamide
CID 51108261

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide (CID 46594715) is 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN(C)C(C)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is YCQJMSAKZYYTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11-7-8-13(9-14(11)19(21)22)17-15(20)10-18(6)12(2)16(3,4)5/h7-9,12H,10H2,1-6H3,(H,17,20).
What are the key properties of 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 307.39 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethylbutan-2-yl(methyl)amino]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 46594715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).