4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide

C12H18N4O4 — CID 83097670

IUPAC4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1C(=O)C(=O)NCC#N
InChIInChI=1S/C12H18N4O4/c1-2-4-14-10(17)9-8-20-7-6-16(9)12(19)11(18)15-5-3-13/h9H,2,4-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyNUKDOULRPPCYDM-UHFFFAOYSA-N
MW282.30 g/mol
LogP-1.62
Rot. Bonds4

About 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide

4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide (PubChem CID 83097670) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide
PubChem CID83097670
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide
SMILESCCCNC(=O)C1COCCN1C(=O)C(=O)NCC#N
InChIInChI=1S/C12H18N4O4/c1-2-4-14-10(17)9-8-20-7-6-16(9)12(19)11(18)15-5-3-13/h9H,2,4-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyNUKDOULRPPCYDM-UHFFFAOYSA-N
XLogP-1.62
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-(3-ethylmorpholin-4-yl)-2-oxoacetamide
CID 43613314
3-N-propylmorpholine-3,4-dicarboxamide
CID 83106321
4-(1-cyanocyclopentanecarbonyl)-N-propylmorpholine-3-carboxamide
CID 83096887
4-N-butyl-3-N-propylmorpholine-3,4-dicarboxamide
CID 116657442
4-(3-aminopropanoyl)-N-propylmorpholine-3-carboxamide
CID 83106811
2-methyl-2-[[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]propanoic acid
CID 83104560
4-[2-(methylamino)propanoyl]-N-propylmorpholine-3-carboxamide
CID 83097059
4-(1-cyanobutan-2-yl)-N-propylmorpholine-3-carboxamide
CID 83099471
2-[methyl-[3-(propylcarbamoyl)morpholine-4-carbonyl]amino]acetic acid
CID 83103120
4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide
CID 83106243
4-[[1-(cyanomethyl)cyclopropyl]methyl]-N-propylmorpholine-3-carboxamide
CID 83096710
4-[4-(methylamino)oxolane-3-carbonyl]-N-propylmorpholine-3-carboxamide
CID 83098017

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide?
The IUPAC name of 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide (CID 83097670) is 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide.
What is the SMILES notation for 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide?
The canonical SMILES for 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide is CCCNC(=O)C1COCCN1C(=O)C(=O)NCC#N.
What is the InChIKey of 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide?
The InChIKey is NUKDOULRPPCYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-2-4-14-10(17)9-8-20-7-6-16(9)12(19)11(18)15-5-3-13/h9H,2,4-8H2,1H3,(H,14,17)(H,15,18).
What are the key properties of 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide?
4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide has a molecular weight of 282.30 g/mol, XLogP of -1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethylamino)-2-oxoacetyl]-N-propylmorpholine-3-carboxamide is sourced from PubChem (CID 83097670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).