butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate

C22H35N3O7 — CID 178172684

IUPACbutane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate
SMILESCC(=O)OCC(=O)N(C)CC(=O)OC(C)OC(=O)N(C)CCc1ccccn1.CCCC
InChIInChI=1S/C18H25N3O7.C4H10/c1-13(22)26-12-16(23)21(4)11-17(24)27-14(2)28-18(25)20(3)10-8-15-7-5-6-9-19-15;1-3-4-2/h5-7,9,14H,8,10-12H2,1-4H3;3-4H2,1-2H3
InChIKeyRJYOTSRCWBWTJD-UHFFFAOYSA-N
MW453.54 g/mol
LogP2.41
Rot. Bonds10

About butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate

butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate (PubChem CID 178172684) has the molecular formula C22H35N3O7 and a molecular weight of 453.54 g/mol. Its IUPAC name is butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate.

Molecular Properties

Compound Namebutane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate
PubChem CID178172684
Molecular FormulaC22H35N3O7
Molecular Weight453.54 g/mol
Exact Mass453.25
IUPAC Namebutane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate
SMILESCC(=O)OCC(=O)N(C)CC(=O)OC(C)OC(=O)N(C)CCc1ccccn1.CCCC
InChIInChI=1S/C18H25N3O7.C4H10/c1-13(22)26-12-16(23)21(4)11-17(24)27-14(2)28-18(25)20(3)10-8-15-7-5-6-9-19-15;1-3-4-2/h5-7,9,14H,8,10-12H2,1-4H3;3-4H2,1-2H3
InChIKeyRJYOTSRCWBWTJD-UHFFFAOYSA-N
XLogP2.41
TPSA115.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 143678158
ethyl 2-[methyl-(2-pyridin-2-ylacetyl)amino]acetate
CID 55003377
phenyl N-methyl-N-(2-pyridin-2-ylethyl)carbamate
CID 60681158
4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
2-(3-acetylphenoxy)-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 134017563
2-amino-3-hydroxy-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 115180171
2-[methyl(2-pyridin-2-ylethyl)amino]-2-oxoacetic acid
CID 43445021
[methyl(2-pyridin-2-ylethyl)carbamoyl]oxymethyl (2S)-1-(2-acetyloxyacetyl)pyrrolidine-2-carboxylate
CID 178172602
3-(2-aminophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 43309211
ethyl 3-methyl-2-[[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-3-phenylbutanoate
CID 15018148
N-methyl-N-(2-pyridin-2-ylethyl)prop-1-en-2-amine
CID 178172839

Frequently Asked Questions

What is the IUPAC name of butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate?
The IUPAC name of butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate (CID 178172684) is butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate.
What is the SMILES notation for butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate?
The canonical SMILES for butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate is CC(=O)OCC(=O)N(C)CC(=O)OC(C)OC(=O)N(C)CCc1ccccn1.CCCC.
What is the InChIKey of butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate?
The InChIKey is RJYOTSRCWBWTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7.C4H10/c1-13(22)26-12-16(23)21(4)11-17(24)27-14(2)28-18(25)20(3)10-8-15-7-5-6-9-19-15;1-3-4-2/h5-7,9,14H,8,10-12H2,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate?
butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate has a molecular weight of 453.54 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[methyl(2-pyridin-2-ylethyl)carbamoyl]oxyethyl 2-[(2-acetyloxyacetyl)-methylamino]acetate is sourced from PubChem (CID 178172684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).