tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane

C30H50N2O4 — CID 144747283

IUPACtert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane
SMILESC=c1ccc(C(=O)NC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)OC(C)(C)C.CC1CCCCO1
InChIInChI=1S/C24H38N2O3.C6H12O/c1-9-18(12-14-22(27)29-24(4,5)6)15-26(8)16-21-17(3)11-13-20(19(21)10-2)23(28)25-7;1-6-4-2-3-5-7-6/h11,13,16,18H,3,9-10,12,14-15H2,1-2,4-8H3,(H,25,28);6H,2-5H2,1H3/b21-16+;
InChIKeyQUDCQPPWRKJCCD-JEBHESKQSA-N
MW502.74 g/mol
LogP4.41
Rot. Bonds9

About tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane

tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane (PubChem CID 144747283) has the molecular formula C30H50N2O4 and a molecular weight of 502.74 g/mol. Its IUPAC name is tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane.

Molecular Properties

Compound Nametert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane
PubChem CID144747283
Molecular FormulaC30H50N2O4
Molecular Weight502.74 g/mol
Exact Mass502.38
IUPAC Nametert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane
SMILESC=c1ccc(C(=O)NC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)OC(C)(C)C.CC1CCCCO1
InChIInChI=1S/C24H38N2O3.C6H12O/c1-9-18(12-14-22(27)29-24(4,5)6)15-26(8)16-21-17(3)11-13-20(19(21)10-2)23(28)25-7;1-6-4-2-3-5-7-6/h11,13,16,18H,3,9-10,12,14-15H2,1-2,4-8H3,(H,25,28);6H,2-5H2,1H3/b21-16+;
InChIKeyQUDCQPPWRKJCCD-JEBHESKQSA-N
XLogP4.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane?
The IUPAC name of tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane (CID 144747283) is tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane.
What is the SMILES notation for tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane?
The canonical SMILES for tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane is C=c1ccc(C(=O)NC)c(CC)/c1=C/N(C)CC(CC)CCC(=O)OC(C)(C)C.CC1CCCCO1.
What is the InChIKey of tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane?
The InChIKey is QUDCQPPWRKJCCD-JEBHESKQSA-N. The full InChI is InChI=1S/C24H38N2O3.C6H12O/c1-9-18(12-14-22(27)29-24(4,5)6)15-26(8)16-21-17(3)11-13-20(19(21)10-2)23(28)25-7;1-6-4-2-3-5-7-6/h11,13,16,18H,3,9-10,12,14-15H2,1-2,4-8H3,(H,25,28);6H,2-5H2,1H3/b21-16+;.
What are the key properties of tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane?
tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane has a molecular weight of 502.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(E)-[2-ethyl-3-(methylcarbamoyl)-6-methylidenecyclohexa-2,4-dien-1-ylidene]methyl]-methylamino]methyl]hexanoate;2-methyloxane is sourced from PubChem (CID 144747283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).