2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane

C27H41N3O6 — CID 159993199

IUPAC2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane
SMILESC.CC(C)(C)OC(=O)CCCOCC(=O)Nc1ccccc1.NCCOCC(=O)Nc1ccccc1
InChIInChI=1S/C16H23NO4.C10H14N2O2.CH4/c1-16(2,3)21-15(19)10-7-11-20-12-14(18)17-13-8-5-4-6-9-13;11-6-7-14-8-10(13)12-9-4-2-1-3-5-9;/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,18);1-5H,6-8,11H2,(H,12,13);1H4
InChIKeyOHFDFKRLJONBON-UHFFFAOYSA-N
MW503.64 g/mol
LogP4.00
Rot. Bonds12

About 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane

2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane (PubChem CID 159993199) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane.

Molecular Properties

Compound Name2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane
PubChem CID159993199
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC Name2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane
SMILESC.CC(C)(C)OC(=O)CCCOCC(=O)Nc1ccccc1.NCCOCC(=O)Nc1ccccc1
InChIInChI=1S/C16H23NO4.C10H14N2O2.CH4/c1-16(2,3)21-15(19)10-7-11-20-12-14(18)17-13-8-5-4-6-9-13;11-6-7-14-8-10(13)12-9-4-2-1-3-5-9;/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,18);1-5H,6-8,11H2,(H,12,13);1H4
InChIKeyOHFDFKRLJONBON-UHFFFAOYSA-N
XLogP4.00
TPSA128.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-2-(2-aminoethoxy)acetamide
CID 79463401
N-[3-[[2-(2-aminoethoxy)acetyl]amino]phenyl]propanamide
CID 79473101
4-[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]benzoic acid
CID 172541501
ethyl N-[4-[[2-(2-aminoethoxy)acetyl]amino]phenyl]carbamate
CID 79472872
4-ethoxy-N-phenylbutanamide
CID 112728021
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
3-[[2-(2-aminoethoxy)acetyl]amino]benzamide
CID 79479318
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
4-[[2-(2-aminoethoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 79474171
tert-butyl N-[4-[[5-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-6-anilino-6-oxohexyl]carbamoyl]phenyl]carbamate
CID 91463734
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane?
The IUPAC name of 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane (CID 159993199) is 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane.
What is the SMILES notation for 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane?
The canonical SMILES for 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane is C.CC(C)(C)OC(=O)CCCOCC(=O)Nc1ccccc1.NCCOCC(=O)Nc1ccccc1.
What is the InChIKey of 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane?
The InChIKey is OHFDFKRLJONBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4.C10H14N2O2.CH4/c1-16(2,3)21-15(19)10-7-11-20-12-14(18)17-13-8-5-4-6-9-13;11-6-7-14-8-10(13)12-9-4-2-1-3-5-9;/h4-6,8-9H,7,10-12H2,1-3H3,(H,17,18);1-5H,6-8,11H2,(H,12,13);1H4.
What are the key properties of 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane?
2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane has a molecular weight of 503.64 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-N-phenylacetamide;tert-butyl 4-(2-anilino-2-oxoethoxy)butanoate;methane is sourced from PubChem (CID 159993199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).