N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide

C17H31N3O4 — CID 58435853

IUPACN-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCCN(C)CCOCCCNC(=O)C=C
InChIInChI=1S/C17H31N3O4/c1-4-16(21)18-8-6-12-23-14-10-20(3)11-15-24-13-7-9-19-17(22)5-2/h4-5H,1-2,6-15H2,3H3,(H,18,21)(H,19,22)
InChIKeyCINYLAPIBMSTQZ-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.34
Rot. Bonds16

About N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide

N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide (PubChem CID 58435853) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide
PubChem CID58435853
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC NameN-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCCN(C)CCOCCCNC(=O)C=C
InChIInChI=1S/C17H31N3O4/c1-4-16(21)18-8-6-12-23-14-10-20(3)11-15-24-13-7-9-19-17(22)5-2/h4-5H,1-2,6-15H2,3H3,(H,18,21)(H,19,22)
InChIKeyCINYLAPIBMSTQZ-UHFFFAOYSA-N
XLogP0.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide (CID 58435853) is N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCCN(C)CCOCCCNC(=O)C=C.
What is the InChIKey of N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide?
The InChIKey is CINYLAPIBMSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O4/c1-4-16(21)18-8-6-12-23-14-10-20(3)11-15-24-13-7-9-19-17(22)5-2/h4-5H,1-2,6-15H2,3H3,(H,18,21)(H,19,22).
What are the key properties of N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide?
N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide has a molecular weight of 341.45 g/mol, XLogP of 0.34, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[methyl-[2-[3-(prop-2-enoylamino)propoxy]ethyl]amino]ethoxy]propyl]prop-2-enamide is sourced from PubChem (CID 58435853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).