N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide

C25H40N4O7 — CID 58454468

IUPACN-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C25H40N4O7/c1-5-21(30)26-11-9-10-25(18-34-15-12-27-22(31)6-2,19-35-16-13-28-23(32)7-3)20-36-17-14-29-24(33)8-4/h5-8H,1-4,9-20H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyHXRRFROVMILPEN-UHFFFAOYSA-N
MW508.62 g/mol
LogP0.01
Rot. Bonds23

About N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide

N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide (PubChem CID 58454468) has the molecular formula C25H40N4O7 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide
PubChem CID58454468
Molecular FormulaC25H40N4O7
Molecular Weight508.62 g/mol
Exact Mass508.29
IUPAC NameN-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C
InChIInChI=1S/C25H40N4O7/c1-5-21(30)26-11-9-10-25(18-34-15-12-27-22(31)6-2,19-35-16-13-28-23(32)7-3)20-36-17-14-29-24(33)8-4/h5-8H,1-4,9-20H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33)
InChIKeyHXRRFROVMILPEN-UHFFFAOYSA-N
XLogP0.01
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 50.01
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide?
The IUPAC name of N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide (CID 58454468) is N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide.
What is the SMILES notation for N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide?
The canonical SMILES for N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide is C=CC(=O)NCCCC(COCCNC(=O)C=C)(COCCNC(=O)C=C)COCCNC(=O)C=C.
What is the InChIKey of N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide?
The InChIKey is HXRRFROVMILPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O7/c1-5-21(30)26-11-9-10-25(18-34-15-12-27-22(31)6-2,19-35-16-13-28-23(32)7-3)20-36-17-14-29-24(33)8-4/h5-8H,1-4,9-20H2,(H,26,30)(H,27,31)(H,28,32)(H,29,33).
What are the key properties of N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide?
N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide has a molecular weight of 508.62 g/mol, XLogP of 0.01, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(prop-2-enoylamino)ethoxy]-4,4-bis[2-(prop-2-enoylamino)ethoxymethyl]pentyl]prop-2-enamide is sourced from PubChem (CID 58454468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).