N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide

C14H21N3O4 — CID 115356370

IUPACN-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
SMILESCOc1cc(CNCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)16-13(18)9-15-8-10-5-11(17(19)20)7-12(6-10)21-4/h5-7,15H,8-9H2,1-4H3,(H,16,18)
InChIKeyOWZJESNLDZZTDK-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.61
Rot. Bonds6

About N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide

N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide (PubChem CID 115356370) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
PubChem CID115356370
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC NameN-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
SMILESCOc1cc(CNCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)16-13(18)9-15-8-10-5-11(17(19)20)7-12(6-10)21-4/h5-7,15H,8-9H2,1-4H3,(H,16,18)
InChIKeyOWZJESNLDZZTDK-UHFFFAOYSA-N
XLogP1.61
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
3-[(3-methoxy-5-nitrophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103993445
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695
N-[(3-methoxy-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 81149981
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
1-(3-methoxy-5-nitrophenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 81154711

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide (CID 115356370) is N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide is COc1cc(CNCC(=O)NC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide?
The InChIKey is OWZJESNLDZZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)16-13(18)9-15-8-10-5-11(17(19)20)7-12(6-10)21-4/h5-7,15H,8-9H2,1-4H3,(H,16,18).
What are the key properties of N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide?
N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide has a molecular weight of 295.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide is sourced from PubChem (CID 115356370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).