N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide

C22H37N3O6 — CID 144750197

IUPACN-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCCC(COCCCNC(=O)C=C)OCCCNC(=O)C=C
InChIInChI=1S/C22H37N3O6/c1-4-20(26)23-11-7-14-29-17-10-19(31-16-9-13-25-22(28)6-3)18-30-15-8-12-24-21(27)5-2/h4-6,19H,1-3,7-18H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyJDLPVNUMVNMHGL-UHFFFAOYSA-N
MW439.55 g/mol
LogP0.87
Rot. Bonds21

About N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide

N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide (PubChem CID 144750197) has the molecular formula C22H37N3O6 and a molecular weight of 439.55 g/mol. Its IUPAC name is N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
PubChem CID144750197
Molecular FormulaC22H37N3O6
Molecular Weight439.55 g/mol
Exact Mass439.27
IUPAC NameN-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCCC(COCCCNC(=O)C=C)OCCCNC(=O)C=C
InChIInChI=1S/C22H37N3O6/c1-4-20(26)23-11-7-14-29-17-10-19(31-16-9-13-25-22(28)6-3)18-30-15-8-12-24-21(27)5-2/h4-6,19H,1-3,7-18H2,(H,23,26)(H,24,27)(H,25,28)
InChIKeyJDLPVNUMVNMHGL-UHFFFAOYSA-N
XLogP0.87
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 50.87
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

N-[3-[4-chloro-1-(3-formamidopropoxy)butan-2-yl]oxypropyl]prop-2-enamide
CID 145023766
N-[3-[3-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide
CID 58402359
N-[3-[4-[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide
CID 11522493
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-[3-[2-(5-oxohept-6-enoxymethyl)-3-[3-(prop-2-enoylamino)propoxy]-2-[3-(prop-2-enoylamino)propoxymethyl]propoxy]propyl]prop-2-enamide;N-[3-[(2S,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide;N-[3-[(2R,3R,4R,5R)-6-(5-oxohept-6-enoxy)-2,3,4,5-tetrakis[3-(prop-2-enoylamino)propoxy]hexoxy]propyl]prop-2-enamide
CID 158869806
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
N-[2-[2-[2-(prop-2-enoylamino)ethoxy]propoxy]ethyl]prop-2-enamide
CID 58412122
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-[4-oxo-6-(prop-2-enoylamino)-7-[3-(prop-2-enoylamino)propoxy]-6-[3-(prop-2-enoylamino)propoxymethyl]heptyl]prop-2-enamide
CID 139546832
N-[3-[4-acetamido-7-[3-(prop-2-enoylamino)propoxy]-4-[3-[3-(prop-2-enoylamino)propoxy]propyl]heptoxy]propyl]prop-2-enamide
CID 130462282

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide (CID 144750197) is N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCCC(COCCCNC(=O)C=C)OCCCNC(=O)C=C.
What is the InChIKey of N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
The InChIKey is JDLPVNUMVNMHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6/c1-4-20(26)23-11-7-14-29-17-10-19(31-16-9-13-25-22(28)6-3)18-30-15-8-12-24-21(27)5-2/h4-6,19H,1-3,7-18H2,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide?
N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide has a molecular weight of 439.55 g/mol, XLogP of 0.87, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,4-bis[3-(prop-2-enoylamino)propoxy]butoxy]propyl]prop-2-enamide is sourced from PubChem (CID 144750197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).