2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide

C15H21N3O4 — CID 2496104

IUPAC2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide
SMILESCC(C)C(=O)NC(NC(=O)C(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O4/c1-9(2)14(19)16-13(17-15(20)10(3)4)11-5-7-12(8-6-11)18(21)22/h5-10,13H,1-4H3,(H,16,19)(H,17,20)
InChIKeyFUASXQABVNCLCS-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.14
Rot. Bonds6

About 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide

2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide (PubChem CID 2496104) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide
PubChem CID2496104
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide
SMILESCC(C)C(=O)NC(NC(=O)C(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O4/c1-9(2)14(19)16-13(17-15(20)10(3)4)11-5-7-12(8-6-11)18(21)22/h5-10,13H,1-4H3,(H,16,19)(H,17,20)
InChIKeyFUASXQABVNCLCS-UHFFFAOYSA-N
XLogP2.14
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide (CID 2496104) is 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide is CC(C)C(=O)NC(NC(=O)C(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide?
The InChIKey is FUASXQABVNCLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9(2)14(19)16-13(17-15(20)10(3)4)11-5-7-12(8-6-11)18(21)22/h5-10,13H,1-4H3,(H,16,19)(H,17,20).
What are the key properties of 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide?
2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide has a molecular weight of 307.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-methylpropanoylamino)-(4-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 2496104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).