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

C18H32N2O4 — CID 139442659

IUPACN-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)COC(C)C(C)COC(C)CNC(=O)C=C
InChIInChI=1S/C18H32N2O4/c1-7-17(21)19-9-13(3)11-24-16(6)14(4)12-23-15(5)10-20-18(22)8-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,19,21)(H,20,22)
InChIKeyNVDCHKRRDJGISP-UHFFFAOYSA-N
MW340.46 g/mol
LogP1.67
Rot. Bonds13

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

N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide (PubChem CID 139442659) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
PubChem CID139442659
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC NameN-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide
SMILESC=CC(=O)NCC(C)COC(C)C(C)COC(C)CNC(=O)C=C
InChIInChI=1S/C18H32N2O4/c1-7-17(21)19-9-13(3)11-24-16(6)14(4)12-23-15(5)10-20-18(22)8-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,19,21)(H,20,22)
InChIKeyNVDCHKRRDJGISP-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide?
The IUPAC name of N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide (CID 139442659) is N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide.
What is the SMILES notation for N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide?
The canonical SMILES for N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide is C=CC(=O)NCC(C)COC(C)C(C)COC(C)CNC(=O)C=C.
What is the InChIKey of N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide?
The InChIKey is NVDCHKRRDJGISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-7-17(21)19-9-13(3)11-24-16(6)14(4)12-23-15(5)10-20-18(22)8-2/h7-8,13-16H,1-2,9-12H2,3-6H3,(H,19,21)(H,20,22).
What are the key properties of N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide?
N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide has a molecular weight of 340.46 g/mol, XLogP of 1.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[3-methyl-4-[1-(prop-2-enoylamino)propan-2-yloxy]butan-2-yl]oxypropyl]prop-2-enamide is sourced from PubChem (CID 139442659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).