[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane

C25H47N3O4 — CID 178163439

IUPAC[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane
SMILESCC.CCNC(CCC(=O)NCCCNC(=O)OC1/C=C\CCCCC1)C(=O)C(C)CC
InChIInChI=1S/C23H41N3O4.C2H6/c1-4-18(3)22(28)20(24-5-2)14-15-21(27)25-16-11-17-26-23(29)30-19-12-9-7-6-8-10-13-19;1-2/h9,12,18-20,24H,4-8,10-11,13-17H2,1-3H3,(H,25,27)(H,26,29);1-2H3/b12-9-;
InChIKeyCDXAJYYFPWXALC-MWMYENNMSA-N
MW453.67 g/mol
LogP4.51
Rot. Bonds13

About [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane

[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane (PubChem CID 178163439) has the molecular formula C25H47N3O4 and a molecular weight of 453.67 g/mol. Its IUPAC name is [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane.

Molecular Properties

Compound Name[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane
PubChem CID178163439
Molecular FormulaC25H47N3O4
Molecular Weight453.67 g/mol
Exact Mass453.36
IUPAC Name[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane
SMILESCC.CCNC(CCC(=O)NCCCNC(=O)OC1/C=C\CCCCC1)C(=O)C(C)CC
InChIInChI=1S/C23H41N3O4.C2H6/c1-4-18(3)22(28)20(24-5-2)14-15-21(27)25-16-11-17-26-23(29)30-19-12-9-7-6-8-10-13-19;1-2/h9,12,18-20,24H,4-8,10-11,13-17H2,1-3H3,(H,25,27)(H,26,29);1-2H3/b12-9-;
InChIKeyCDXAJYYFPWXALC-MWMYENNMSA-N
XLogP4.51
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[(2E)-cyclooct-2-en-1-yl] N-butylcarbamate
CID 155745211
[(2E)-cyclooct-2-en-1-yl] N-[(5R)-6-iodo-5-methyl-6-oxohexyl]carbamate
CID 90184299
(2S)-2-amino-6-[[(1S,2E)-cyclooct-2-en-1-yl]oxycarbonylamino]hexanoic acid
CID 78582603
[(1S,2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
CID 169450345
[(1R)-cyclohept-2-en-1-yl] 2-methylpropanoate
CID 14932680
[(2Z)-cyclonon-2-en-1-yl] ethyl carbonate
CID 10856794
[(1R)-cyclohept-2-en-1-yl] acetate
CID 12858459
cyclobutyl N-(4-methylpentyl)carbamate
CID 164797189
cyclohept-2-en-1-yl ethyl carbonate
CID 15310932
(2,5-dioxopyrrolidin-1-yl) (3E)-1-methyl-5-[3-[3-(3-methyldiaziridin-3-yl)propanoylamino]propylcarbamoyloxy]cyclooct-3-ene-1-carboxylate
CID 118550655
[(2E)-cyclooct-2-en-1-yl] N-[2-[2-[2-[6-[(2Z)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 169450127
[(2E)-cyclooct-2-en-1-yl] 3,3-dimethylbutanoate
CID 157293657

Frequently Asked Questions

What is the IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane?
The IUPAC name of [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane (CID 178163439) is [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane.
What is the SMILES notation for [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane?
The canonical SMILES for [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane is CC.CCNC(CCC(=O)NCCCNC(=O)OC1/C=C\CCCCC1)C(=O)C(C)CC.
What is the InChIKey of [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane?
The InChIKey is CDXAJYYFPWXALC-MWMYENNMSA-N. The full InChI is InChI=1S/C23H41N3O4.C2H6/c1-4-18(3)22(28)20(24-5-2)14-15-21(27)25-16-11-17-26-23(29)30-19-12-9-7-6-8-10-13-19;1-2/h9,12,18-20,24H,4-8,10-11,13-17H2,1-3H3,(H,25,27)(H,26,29);1-2H3/b12-9-;.
What are the key properties of [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane?
[(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane has a molecular weight of 453.67 g/mol, XLogP of 4.51, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-cyclooct-2-en-1-yl] N-[3-[[4-(ethylamino)-6-methyl-5-oxooctanoyl]amino]propyl]carbamate;ethane is sourced from PubChem (CID 178163439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).