(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide

C17H31N3O2 — CID 11666725

IUPAC(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCCCNCCCNC(=O)/C(C)=C/C
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)/b14-5+,15-6+
InChIKeyAFLSJCLCMABYAD-PWSZKDBUSA-N
MW309.45 g/mol
LogP1.91
Rot. Bonds11

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

(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide (PubChem CID 11666725) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide
PubChem CID11666725
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide
SMILESC/C=C(\C)C(=O)NCCCCNCCCNC(=O)/C(C)=C/C
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)/b14-5+,15-6+
InChIKeyAFLSJCLCMABYAD-PWSZKDBUSA-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 (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide (CID 11666725) is (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide is C/C=C(\C)C(=O)NCCCCNCCCNC(=O)/C(C)=C/C.
What is the InChIKey of (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide?
The InChIKey is AFLSJCLCMABYAD-PWSZKDBUSA-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)/b14-5+,15-6+.
What are the key properties of (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide?
(E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]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 (E)-2-methyl-N-[4-[3-[[(E)-2-methylbut-2-enoyl]amino]propylamino]butyl]but-2-enamide is sourced from PubChem (CID 11666725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).