N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide

C13H22N2O2 — CID 134438406

IUPACN-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide
SMILESC=CC(=O)NCCC(C)N(CCC)C(=O)C=C
InChIInChI=1S/C13H22N2O2/c1-5-10-15(13(17)7-3)11(4)8-9-14-12(16)6-2/h6-7,11H,2-3,5,8-10H2,1,4H3,(H,14,16)
InChIKeyJANUDOVEMMKYNH-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.49
Rot. Bonds8

About N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide

N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide (PubChem CID 134438406) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide
PubChem CID134438406
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC NameN-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide
SMILESC=CC(=O)NCCC(C)N(CCC)C(=O)C=C
InChIInChI=1S/C13H22N2O2/c1-5-10-15(13(17)7-3)11(4)8-9-14-12(16)6-2/h6-7,11H,2-3,5,8-10H2,1,4H3,(H,14,16)
InChIKeyJANUDOVEMMKYNH-UHFFFAOYSA-N
XLogP1.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide?
The IUPAC name of N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide (CID 134438406) is N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide.
What is the SMILES notation for N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide?
The canonical SMILES for N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide is C=CC(=O)NCCC(C)N(CCC)C(=O)C=C.
What is the InChIKey of N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide?
The InChIKey is JANUDOVEMMKYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-10-15(13(17)7-3)11(4)8-9-14-12(16)6-2/h6-7,11H,2-3,5,8-10H2,1,4H3,(H,14,16).
What are the key properties of N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide?
N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide has a molecular weight of 238.33 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[prop-2-enoyl(propyl)amino]butyl]prop-2-enamide is sourced from PubChem (CID 134438406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).