(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide

C22H41N3O2 — CID 102116504

IUPAC(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
SMILESCCCCC/C=C/C(=O)NC(C)CNCC(C)NC(=O)/C=C/CCCCC
InChIInChI=1S/C22H41N3O2/c1-5-7-9-11-13-15-21(26)24-19(3)17-23-18-20(4)25-22(27)16-14-12-10-8-6-2/h13-16,19-20,23H,5-12,17-18H2,1-4H3,(H,24,26)(H,25,27)/b15-13+,16-14+
InChIKeyXBMUSHLXOARGQQ-WXUKJITCSA-N
MW379.59 g/mol
LogP3.86
Rot. Bonds16

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

(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide (PubChem CID 102116504) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
PubChem CID102116504
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide
SMILESCCCCC/C=C/C(=O)NC(C)CNCC(C)NC(=O)/C=C/CCCCC
InChIInChI=1S/C22H41N3O2/c1-5-7-9-11-13-15-21(26)24-19(3)17-23-18-20(4)25-22(27)16-14-12-10-8-6-2/h13-16,19-20,23H,5-12,17-18H2,1-4H3,(H,24,26)(H,25,27)/b15-13+,16-14+
InChIKeyXBMUSHLXOARGQQ-WXUKJITCSA-N
XLogP3.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.86
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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Related Compounds

N-hexan-2-yl-18-hydroxyoctadec-2-enamide
CID 123745631
(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-2-enoyl]amino]propyl]amino]propan-2-yl]non-2-enamide
CID 101285823
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
N-(2-methylbutyl)dodec-2-enamide
CID 163098446
sodium (2S)-2-(heptadec-2-enoylamino)-3-methylbutanoate
CID 141400663
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
CID 87333364
calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
CID 101276410
(E)-N-butyldec-2-enamide
CID 160628271
N-(2-methylpropyl)dodeca-2,8-dienamide
CID 78385027
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide?
The IUPAC name of (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide (CID 102116504) is (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide?
The canonical SMILES for (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide is CCCCC/C=C/C(=O)NC(C)CNCC(C)NC(=O)/C=C/CCCCC.
What is the InChIKey of (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide?
The InChIKey is XBMUSHLXOARGQQ-WXUKJITCSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-5-7-9-11-13-15-21(26)24-19(3)17-23-18-20(4)25-22(27)16-14-12-10-8-6-2/h13-16,19-20,23H,5-12,17-18H2,1-4H3,(H,24,26)(H,25,27)/b15-13+,16-14+.
What are the key properties of (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide?
(E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide has a molecular weight of 379.59 g/mol, XLogP of 3.86, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-[[(E)-oct-2-enoyl]amino]propylamino]propan-2-yl]oct-2-enamide is sourced from PubChem (CID 102116504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).