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

C21H35N3O6 — CID 58980470

IUPACN-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOCC(CC)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C21H35N3O6/c1-5-18(25)22-9-12-28-15-21(8-4,16-29-13-10-23-19(26)6-2)17-30-14-11-24-20(27)7-3/h5-7H,1-3,8-17H2,4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyTUVPDWOKYLCBCG-UHFFFAOYSA-N
MW425.53 g/mol
LogP0.34
Rot. Bonds19

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

N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide (PubChem CID 58980470) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide
PubChem CID58980470
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC NameN-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCOCC(CC)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C21H35N3O6/c1-5-18(25)22-9-12-28-15-21(8-4,16-29-13-10-23-19(26)6-2)17-30-14-11-24-20(27)7-3/h5-7H,1-3,8-17H2,4H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyTUVPDWOKYLCBCG-UHFFFAOYSA-N
XLogP0.34
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

CID 58163413
CID 58163413
CID 58163416
CID 58163416
CID 58402334
CID 58402334
CID 58454468
CID 58454468
CID 58980471
CID 58980471
CID 58980474
CID 58980474
CID 58980475
CID 58980475
CID 59248235
CID 59248235
CID 59378550
CID 59378550
CID 59378551
CID 59378551
CID 60132995
CID 60132995
CID 88530492
CID 88530492

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide (CID 58980470) is N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide is C=CC(=O)NCCOCC(CC)(COCCNC(=O)C=C)COCCNC(=O)C=C.
What is the InChIKey of N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide?
The InChIKey is TUVPDWOKYLCBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-5-18(25)22-9-12-28-15-21(8-4,16-29-13-10-23-19(26)6-2)17-30-14-11-24-20(27)7-3/h5-7H,1-3,8-17H2,4H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide?
N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide has a molecular weight of 425.53 g/mol, XLogP of 0.34, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-bis[2-(prop-2-enoylamino)ethoxymethyl]butoxy]ethyl]prop-2-enamide is sourced from PubChem (CID 58980470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).