ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

C13H22N4O4 — CID 103105166

IUPACethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NCCCOC)c1C
InChIInChI=1S/C13H22N4O4/c1-5-21-13(19)11-9(2)17(16-15-11)10(3)12(18)14-7-6-8-20-4/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyMNQLKHLEEDCNRL-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.48
Rot. Bonds8

About ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate

ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (PubChem CID 103105166) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
PubChem CID103105166
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nameethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(=O)NCCCOC)c1C
InChIInChI=1S/C13H22N4O4/c1-5-21-13(19)11-9(2)17(16-15-11)10(3)12(18)14-7-6-8-20-4/h10H,5-8H2,1-4H3,(H,14,18)
InChIKeyMNQLKHLEEDCNRL-UHFFFAOYSA-N
XLogP0.48
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[1-(butylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103104840
ethyl 5-methyl-1-[1-(3-methylbutylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103104945
prop-2-enyl 5-methyl-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]triazole-4-carboxylate
CID 103114486
2-methylpropyl 1-[1-(carbamoylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate
CID 103113096
N-(3-methoxypropyl)-2-(5-methylpyrazol-1-yl)propanamide
CID 19537426
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(3-methoxypropyl)propanamide
CID 66194678
ethyl 1-[1-oxo-1-(pentylamino)propan-2-yl]tetrazole-5-carboxylate
CID 79317458
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
ethyl 1-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109457
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
ethyl 5-[2-(3-methoxypropylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699770
2-(3-aminopyrazol-1-yl)-N-(3-methoxypropyl)propanamide
CID 60783044

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate (CID 103105166) is ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C(=O)NCCCOC)c1C.
What is the InChIKey of ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
The InChIKey is MNQLKHLEEDCNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-21-13(19)11-9(2)17(16-15-11)10(3)12(18)14-7-6-8-20-4/h10H,5-8H2,1-4H3,(H,14,18).
What are the key properties of ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate?
ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-methoxypropylamino)-1-oxopropan-2-yl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103105166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).