N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

C23H40N4O6 — CID 130306231

IUPACN-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCC(COCCCNC)(COCCCNC(=O)C=C)NC(=O)C=C
InChIInChI=1S/C23H40N4O6/c1-5-20(28)25-12-9-15-32-18-23(27-22(30)7-3,17-31-14-8-11-24-4)19-33-16-10-13-26-21(29)6-2/h5-7,24H,1-3,8-19H2,4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyXRGJUUXFDUTDJY-UHFFFAOYSA-N
MW468.60 g/mol
LogP0.07
Rot. Bonds22

About N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide

N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (PubChem CID 130306231) has the molecular formula C23H40N4O6 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
PubChem CID130306231
Molecular FormulaC23H40N4O6
Molecular Weight468.60 g/mol
Exact Mass468.29
IUPAC NameN-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
SMILESC=CC(=O)NCCCOCC(COCCCNC)(COCCCNC(=O)C=C)NC(=O)C=C
InChIInChI=1S/C23H40N4O6/c1-5-20(28)25-12-9-15-32-18-23(27-22(30)7-3,17-31-14-8-11-24-4)19-33-16-10-13-26-21(29)6-2/h5-7,24H,1-3,8-19H2,4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyXRGJUUXFDUTDJY-UHFFFAOYSA-N
XLogP0.07
TPSA127.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[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-[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
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-[3-[2-[2-[3-(prop-2-enoylamino)propoxy]ethoxy]ethoxy]propyl]prop-2-enamide
CID 161027118
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
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
5-[3-(methylamino)propoxy]pent-1-en-3-one
CID 90191317
N-[1,3-dimethoxy-2-(methoxymethyl)propan-2-yl]prop-2-enamide
CID 86215980
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
1-butoxybutane;N-(hydroxymethyl)prop-2-enamide
CID 19910245
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide (CID 130306231) is N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCC(COCCCNC)(COCCCNC(=O)C=C)NC(=O)C=C.
What is the InChIKey of N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
The InChIKey is XRGJUUXFDUTDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O6/c1-5-20(28)25-12-9-15-32-18-23(27-22(30)7-3,17-31-14-8-11-24-4)19-33-16-10-13-26-21(29)6-2/h5-7,24H,1-3,8-19H2,4H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide?
N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide has a molecular weight of 468.60 g/mol, XLogP of 0.07, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-(methylamino)propoxymethyl]-2-(prop-2-enoylamino)-3-[3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 130306231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).