N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide

C15H28N2O2 — CID 59532900

IUPACN-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide
SMILESC=C(C)C(=O)NCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-12(2)14(19)16-11-9-7-6-8-10-13(18)17-15(3,4)5/h1,6-11H2,2-5H3,(H,16,19)(H,17,18)
InChIKeyRELMHOWWGVYDFM-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.54
Rot. Bonds8

About N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide

N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide (PubChem CID 59532900) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide.

Molecular Properties

Compound NameN-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide
PubChem CID59532900
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC NameN-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide
SMILESC=C(C)C(=O)NCCCCCCC(=O)NC(C)(C)C
InChIInChI=1S/C15H28N2O2/c1-12(2)14(19)16-11-9-7-6-8-10-13(18)17-15(3,4)5/h1,6-11H2,2-5H3,(H,16,19)(H,17,18)
InChIKeyRELMHOWWGVYDFM-UHFFFAOYSA-N
XLogP2.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide?
The IUPAC name of N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide (CID 59532900) is N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide.
What is the SMILES notation for N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide?
The canonical SMILES for N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide is C=C(C)C(=O)NCCCCCCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide?
The InChIKey is RELMHOWWGVYDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-12(2)14(19)16-11-9-7-6-8-10-13(18)17-15(3,4)5/h1,6-11H2,2-5H3,(H,16,19)(H,17,18).
What are the key properties of N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide?
N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide has a molecular weight of 268.40 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-(2-methylprop-2-enoylamino)heptanamide is sourced from PubChem (CID 59532900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).