N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide

C18H32N2O4 — CID 129044242

IUPACN-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOC(C)(C)COC(C)(C)CCNC(=O)C=C
InChIInChI=1S/C18H32N2O4/c1-7-15(21)19-11-9-13-23-18(5,6)14-24-17(3,4)10-12-20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,19,21)(H,20,22)
InChIKeyPLEZBSCUWFJVAY-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.96
Rot. Bonds13

About N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide

N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide (PubChem CID 129044242) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide
PubChem CID129044242
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC NameN-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCCCOC(C)(C)COC(C)(C)CCNC(=O)C=C
InChIInChI=1S/C18H32N2O4/c1-7-15(21)19-11-9-13-23-18(5,6)14-24-17(3,4)10-12-20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,19,21)(H,20,22)
InChIKeyPLEZBSCUWFJVAY-UHFFFAOYSA-N
XLogP1.96
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide?
The IUPAC name of N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide (CID 129044242) is N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide is C=CC(=O)NCCCOC(C)(C)COC(C)(C)CCNC(=O)C=C.
What is the InChIKey of N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide?
The InChIKey is PLEZBSCUWFJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-7-15(21)19-11-9-13-23-18(5,6)14-24-17(3,4)10-12-20-16(22)8-2/h7-8H,1-2,9-14H2,3-6H3,(H,19,21)(H,20,22).
What are the key properties of N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide?
N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide has a molecular weight of 340.46 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-1-[2-methyl-4-(prop-2-enoylamino)butan-2-yl]oxypropan-2-yl]oxypropyl]prop-2-enamide is sourced from PubChem (CID 129044242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).