(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide

C23H43N3O2 — CID 102116531

IUPAC(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide
SMILESCC/C=C/CCCC(=O)NC(C)CN(C)CC(C)NC(=O)CCC/C=C/CC
InChIInChI=1S/C23H43N3O2/c1-6-8-10-12-14-16-22(27)24-20(3)18-26(5)19-21(4)25-23(28)17-15-13-11-9-7-2/h8-11,20-21H,6-7,12-19H2,1-5H3,(H,24,27)(H,25,28)/b10-8+,11-9+
InChIKeyITPPXFNBDAXBRY-GFULKKFKSA-N
MW393.62 g/mol
LogP4.20
Rot. Bonds16

About (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide

(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide (PubChem CID 102116531) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide.

Molecular Properties

Compound Name(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide
PubChem CID102116531
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide
SMILESCC/C=C/CCCC(=O)NC(C)CN(C)CC(C)NC(=O)CCC/C=C/CC
InChIInChI=1S/C23H43N3O2/c1-6-8-10-12-14-16-22(27)24-20(3)18-26(5)19-21(4)25-23(28)17-15-13-11-9-7-2/h8-11,20-21H,6-7,12-19H2,1-5H3,(H,24,27)(H,25,28)/b10-8+,11-9+
InChIKeyITPPXFNBDAXBRY-GFULKKFKSA-N
XLogP4.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5E,8E,11E,14E,17E)-N-(1-hydroxypropan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 171042572
2-[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]amino]-3-methylbutanoic acid
CID 122452849
(E)-N-[1-[ethyl-[2-[[(E)-oct-6-enoyl]amino]propyl]amino]propan-2-yl]oct-6-enamide
CID 102116556
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
CID 101285844
N-[1-(dimethylamino)propan-2-yl]-5-hydroxypentanamide
CID 82949799
(5Z,8Z,11Z,14Z,17Z)-N-methyl-N-(3-oxobutan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 163368698
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
(7Z,10Z,13Z,16Z,19Z)-N-(5-methyl-2-oxohexan-3-yl)docosa-7,10,13,16,19-pentaenamide
CID 129181068

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide?
The IUPAC name of (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide (CID 102116531) is (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide.
What is the SMILES notation for (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide?
The canonical SMILES for (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide is CC/C=C/CCCC(=O)NC(C)CN(C)CC(C)NC(=O)CCC/C=C/CC.
What is the InChIKey of (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide?
The InChIKey is ITPPXFNBDAXBRY-GFULKKFKSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-6-8-10-12-14-16-22(27)24-20(3)18-26(5)19-21(4)25-23(28)17-15-13-11-9-7-2/h8-11,20-21H,6-7,12-19H2,1-5H3,(H,24,27)(H,25,28)/b10-8+,11-9+.
What are the key properties of (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide?
(E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide has a molecular weight of 393.62 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[methyl-[2-[[(E)-oct-5-enoyl]amino]propyl]amino]propan-2-yl]oct-5-enamide is sourced from PubChem (CID 102116531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).