N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide

C18H32N2O3 — CID 91557895

IUPACN-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide
SMILESC=CCCNCC1OC(C)(C)OC1C(NC(=O)CC=C)C(C)C
InChIInChI=1S/C18H32N2O3/c1-7-9-11-19-12-14-17(23-18(5,6)22-14)16(13(3)4)20-15(21)10-8-2/h7-8,13-14,16-17,19H,1-2,9-12H2,3-6H3,(H,20,21)
InChIKeyJIEMCGHXGDSNAY-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.39
Rot. Bonds10

About N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide

N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide (PubChem CID 91557895) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide.

Molecular Properties

Compound NameN-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide
PubChem CID91557895
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC NameN-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide
SMILESC=CCCNCC1OC(C)(C)OC1C(NC(=O)CC=C)C(C)C
InChIInChI=1S/C18H32N2O3/c1-7-9-11-19-12-14-17(23-18(5,6)22-14)16(13(3)4)20-15(21)10-8-2/h7-8,13-14,16-17,19H,1-2,9-12H2,3-6H3,(H,20,21)
InChIKeyJIEMCGHXGDSNAY-UHFFFAOYSA-N
XLogP2.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide?
The IUPAC name of N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide (CID 91557895) is N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide.
What is the SMILES notation for N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide?
The canonical SMILES for N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide is C=CCCNCC1OC(C)(C)OC1C(NC(=O)CC=C)C(C)C.
What is the InChIKey of N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide?
The InChIKey is JIEMCGHXGDSNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-7-9-11-19-12-14-17(23-18(5,6)22-14)16(13(3)4)20-15(21)10-8-2/h7-8,13-14,16-17,19H,1-2,9-12H2,3-6H3,(H,20,21).
What are the key properties of N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide?
N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide has a molecular weight of 324.47 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(but-3-enylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]but-3-enamide is sourced from PubChem (CID 91557895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).