2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide

C17H31N3O2 — CID 73047750

IUPAC2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
SMILESCC=C(C)C(=O)NCCCCNCCCNC(=O)C(C)=CC
InChIInChI=1S/C17H31N3O2/c1-5-14(3)16(21)19-12-8-7-10-18-11-9-13-20-17(22)15(4)6-2/h5-6,18H,7-13H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyAFLSJCLCMABYAD-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.91
Rot. Bonds11

About 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide

2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide (PubChem CID 73047750) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
PubChem CID73047750
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
SMILESCC=C(C)C(=O)NCCCCNCCCNC(=O)C(C)=CC
InChIInChI=1S/C17H31N3O2/c1-5-14(3)16(21)19-12-8-7-10-18-11-9-13-20-17(22)15(4)6-2/h5-6,18H,7-13H2,1-4H3,(H,19,21)(H,20,22)
InChIKeyAFLSJCLCMABYAD-UHFFFAOYSA-N
XLogP1.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide?
The IUPAC name of 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide (CID 73047750) is 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide.
What is the SMILES notation for 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide?
The canonical SMILES for 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide is CC=C(C)C(=O)NCCCCNCCCNC(=O)C(C)=CC.
What is the InChIKey of 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide?
The InChIKey is AFLSJCLCMABYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-5-14(3)16(21)19-12-8-7-10-18-11-9-13-20-17(22)15(4)6-2/h5-6,18H,7-13H2,1-4H3,(H,19,21)(H,20,22).
What are the key properties of 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide?
2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide has a molecular weight of 309.45 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide is sourced from PubChem (CID 73047750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).