N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane

C16H35N3O3 — CID 155721213

IUPACN-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane
SMILESCC.CCC(=O)NCCC(C)(N)OCCC(C)(C)NC(C)=O
InChIInChI=1S/C14H29N3O3.C2H6/c1-6-12(19)16-9-7-14(5,15)20-10-8-13(3,4)17-11(2)18;1-2/h6-10,15H2,1-5H3,(H,16,19)(H,17,18);1-2H3
InChIKeyMINKVEXRCSGXMW-UHFFFAOYSA-N
MW317.47 g/mol
LogP1.93
Rot. Bonds9

About N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane

N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane (PubChem CID 155721213) has the molecular formula C16H35N3O3 and a molecular weight of 317.47 g/mol. Its IUPAC name is N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane.

Molecular Properties

Compound NameN-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane
PubChem CID155721213
Molecular FormulaC16H35N3O3
Molecular Weight317.47 g/mol
Exact Mass317.27
IUPAC NameN-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane
SMILESCC.CCC(=O)NCCC(C)(N)OCCC(C)(C)NC(C)=O
InChIInChI=1S/C14H29N3O3.C2H6/c1-6-12(19)16-9-7-14(5,15)20-10-8-13(3,4)17-11(2)18;1-2/h6-10,15H2,1-5H3,(H,16,19)(H,17,18);1-2H3
InChIKeyMINKVEXRCSGXMW-UHFFFAOYSA-N
XLogP1.93
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]acetamide
CID 123807188
N-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]acetamide
CID 88555245
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
N-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]acetamide
CID 144960921
N-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]acetamide;propane
CID 144742441
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
CID 170128014
N-[4-[6-(tert-butylamino)-2-methylhexan-2-yl]oxy-2-methylbutan-2-yl]acetamide
CID 162684940
N-(3-amino-4,4-difluoro-3-methylbutyl)propanamide
CID 165448650
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
N-[4-(2,5-dimethylhexan-2-yloxy)-2-methylbutan-2-yl]acetamide
CID 139539922
N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700214
ethane;N-(2-methylbutan-2-yl)acetamide
CID 142252022

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane?
The IUPAC name of N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane (CID 155721213) is N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane.
What is the SMILES notation for N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane?
The canonical SMILES for N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane is CC.CCC(=O)NCCC(C)(N)OCCC(C)(C)NC(C)=O.
What is the InChIKey of N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane?
The InChIKey is MINKVEXRCSGXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3.C2H6/c1-6-12(19)16-9-7-14(5,15)20-10-8-13(3,4)17-11(2)18;1-2/h6-10,15H2,1-5H3,(H,16,19)(H,17,18);1-2H3.
What are the key properties of N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane?
N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane has a molecular weight of 317.47 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane is sourced from PubChem (CID 155721213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).