N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide

C12H18N4O5 — CID 62036470

IUPACN-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOCCNC(=O)CN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H18N4O5/c1-15(8-12(18)13-3-4-21-2)7-11(17)10-5-9(6-14-10)16(19)20/h5-6,14H,3-4,7-8H2,1-2H3,(H,13,18)
InChIKeyAXPYOKYCGOWHKB-UHFFFAOYSA-N
MW298.30 g/mol
LogP-0.20
Rot. Bonds9

About N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide

N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide (PubChem CID 62036470) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
PubChem CID62036470
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC NameN-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOCCNC(=O)CN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C12H18N4O5/c1-15(8-12(18)13-3-4-21-2)7-11(17)10-5-9(6-14-10)16(19)20/h5-6,14H,3-4,7-8H2,1-2H3,(H,13,18)
InChIKeyAXPYOKYCGOWHKB-UHFFFAOYSA-N
XLogP-0.20
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide (CID 62036470) is N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide is COCCNC(=O)CN(C)CC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is AXPYOKYCGOWHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-15(8-12(18)13-3-4-21-2)7-11(17)10-5-9(6-14-10)16(19)20/h5-6,14H,3-4,7-8H2,1-2H3,(H,13,18).
What are the key properties of N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide?
N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 298.30 g/mol, XLogP of -0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[methyl-[2-(4-nitro-1H-pyrrol-2-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 62036470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).