N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide

C14H20N4O4 — CID 87034642

IUPACN-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
SMILESCC(C)(C)NC(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)17-12(19)9-16-13(20)15-8-10-4-6-11(7-5-10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,15,16,20)
InChIKeyIPLRHLRRJSPQFK-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.31
Rot. Bonds5

About N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide

N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide (PubChem CID 87034642) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
PubChem CID87034642
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC NameN-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide
SMILESCC(C)(C)NC(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H20N4O4/c1-14(2,3)17-12(19)9-16-13(20)15-8-10-4-6-11(7-5-10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,15,16,20)
InChIKeyIPLRHLRRJSPQFK-UHFFFAOYSA-N
XLogP1.31
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.31
H-Bond Donors ≤ 53
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-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257
N-tert-butyl-3-[(4-nitrophenyl)methylamino]propanamide
CID 115605393
2-[(2-methylpropan-2-yl)oxy]-N-[(4-nitrophenyl)methyl]acetamide
CID 112605091
N-tert-butyl-2-[[N-(2-methoxyethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111751736
N-tert-butyl-2-[[N-(3-methylsulfanylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide
CID 111843162
1-[(4-fluorophenyl)methyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 38233006
1-[2-[(4-nitrophenyl)methylcarbamoylamino]acetyl]piperidine-4-carboxylic acid
CID 119349300
N-tert-butyl-2-[[N'-[(4-nitrophenyl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754068
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-methyl-2-[(4-nitrophenyl)methylamino]acetamide
CID 43214518
2-cyano-2-methyl-N-[(4-nitrophenyl)methyl]butanamide
CID 114291180
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)acetamide
CID 35361318

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide (CID 87034642) is N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide is CC(C)(C)NC(=O)CNC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide?
The InChIKey is IPLRHLRRJSPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)17-12(19)9-16-13(20)15-8-10-4-6-11(7-5-10)18(21)22/h4-7H,8-9H2,1-3H3,(H,17,19)(H2,15,16,20).
What are the key properties of N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide?
N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide has a molecular weight of 308.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-nitrophenyl)methylcarbamoylamino]acetamide is sourced from PubChem (CID 87034642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).