butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide

C16H30N2O3 — CID 87877334

IUPACbutyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(C)C.C=CC(=O)OCCCC
InChIInChI=1S/C9H18N2O.C7H12O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-3-5-6-9-7(8)4-2/h1,5-7H2,2-4H3,(H,10,12);4H,2-3,5-6H2,1H3
InChIKeyCXGFRLMDBBJASN-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.15
Rot. Bonds9

About butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide

butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide (PubChem CID 87877334) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound Namebutyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
PubChem CID87877334
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Namebutyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(C)C.C=CC(=O)OCCCC
InChIInChI=1S/C9H18N2O.C7H12O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-3-5-6-9-7(8)4-2/h1,5-7H2,2-4H3,(H,10,12);4H,2-3,5-6H2,1H3
InChIKeyCXGFRLMDBBJASN-UHFFFAOYSA-N
XLogP2.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide?
The IUPAC name of butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide (CID 87877334) is butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide.
What is the SMILES notation for butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide?
The canonical SMILES for butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCN(C)C.C=CC(=O)OCCCC.
What is the InChIKey of butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide?
The InChIKey is CXGFRLMDBBJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C7H12O2/c1-8(2)9(12)10-6-5-7-11(3)4;1-3-5-6-9-7(8)4-2/h1,5-7H2,2-4H3,(H,10,12);4H,2-3,5-6H2,1H3.
What are the key properties of butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide?
butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide has a molecular weight of 298.43 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 87877334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).