N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide

C14H25N3O2 — CID 58422221

IUPACN-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-12(18)15-8-10-17(14(3,4)5)11-9-16-13(19)7-2/h6-7H,1-2,8-11H2,3-5H3,(H,15,18)(H,16,19)
InChIKeyXCKJTNYONYCRIY-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.69
Rot. Bonds8

About N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide

N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide (PubChem CID 58422221) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
PubChem CID58422221
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC NameN-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)NCCN(CCNC(=O)C=C)C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-6-12(18)15-8-10-17(14(3,4)5)11-9-16-13(19)7-2/h6-7H,1-2,8-11H2,3-5H3,(H,15,18)(H,16,19)
InChIKeyXCKJTNYONYCRIY-UHFFFAOYSA-N
XLogP0.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide (CID 58422221) is N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide is C=CC(=O)NCCN(CCNC(=O)C=C)C(C)(C)C.
What is the InChIKey of N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The InChIKey is XCKJTNYONYCRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-6-12(18)15-8-10-17(14(3,4)5)11-9-16-13(19)7-2/h6-7H,1-2,8-11H2,3-5H3,(H,15,18)(H,16,19).
What are the key properties of N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide has a molecular weight of 267.37 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 58422221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).