N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide

C24H41N3O9 — CID 14533458

IUPACN-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCOCC(CC)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C
InChIInChI=1S/C24H41N3O9/c1-5-21(28)25-18-34-12-9-31-15-24(8-4,16-32-10-13-35-19-26-22(29)6-2)17-33-11-14-36-20-27-23(30)7-3/h5-7H,1-3,8-20H2,4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyOIYVPNSGGCLRAB-UHFFFAOYSA-N
MW515.60 g/mol
LogP0.26
Rot. Bonds25

About N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide

N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide (PubChem CID 14533458) has the molecular formula C24H41N3O9 and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide
PubChem CID14533458
Molecular FormulaC24H41N3O9
Molecular Weight515.60 g/mol
Exact Mass515.28
IUPAC NameN-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide
SMILESC=CC(=O)NCOCCOCC(CC)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C
InChIInChI=1S/C24H41N3O9/c1-5-21(28)25-18-34-12-9-31-15-24(8-4,16-32-10-13-35-19-26-22(29)6-2)17-33-11-14-36-20-27-23(30)7-3/h5-7H,1-3,8-20H2,4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyOIYVPNSGGCLRAB-UHFFFAOYSA-N
XLogP0.26
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide?
The IUPAC name of N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide (CID 14533458) is N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide is C=CC(=O)NCOCCOCC(CC)(COCCOCNC(=O)C=C)COCCOCNC(=O)C=C.
What is the InChIKey of N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide?
The InChIKey is OIYVPNSGGCLRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O9/c1-5-21(28)25-18-34-12-9-31-15-24(8-4,16-32-10-13-35-19-26-22(29)6-2)17-33-11-14-36-20-27-23(30)7-3/h5-7H,1-3,8-20H2,4H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide?
N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide has a molecular weight of 515.60 g/mol, XLogP of 0.26, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-bis[2-[(prop-2-enoylamino)methoxy]ethoxymethyl]butoxy]ethoxymethyl]prop-2-enamide is sourced from PubChem (CID 14533458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).