diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate

C24H33NO5 — CID 122394489

IUPACdiethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate
SMILESC=C(CCCCC)CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H33NO5/c1-5-8-10-13-19(4)17-25(18-20-14-11-9-12-15-20)22(26)16-21(23(27)29-6-2)24(28)30-7-3/h9,11-12,14-16H,4-8,10,13,17-18H2,1-3H3
InChIKeyGCNRIDROMZISBT-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.20
Rot. Bonds13

About diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate

diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate (PubChem CID 122394489) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate
PubChem CID122394489
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namediethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate
SMILESC=C(CCCCC)CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H33NO5/c1-5-8-10-13-19(4)17-25(18-20-14-11-9-12-15-20)22(26)16-21(23(27)29-6-2)24(28)30-7-3/h9,11-12,14-16H,4-8,10,13,17-18H2,1-3H3
InChIKeyGCNRIDROMZISBT-UHFFFAOYSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[2-[benzyl-[(Z)-but-2-enyl]amino]-2-oxoethylidene]propanedioate
CID 122367945
diethyl 2-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethylidene]propanedioate
CID 122363253
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
diethyl 2-[2-[benzyl-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethyl]amino]-2-oxoethylidene]propanedioate
CID 177460249
(Z)-4-[benzyl(butyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689381
N-(3-aminopropyl)-N-benzylhexanamide
CID 107366146
diethyl 2-[2-(N-benzyl-3-fluoroanilino)-2-oxoethylidene]propanedioate
CID 101383040
ethyl 2-[[benzyl(hydroxy)amino]methyl]prop-2-enoate
CID 135045197
N-benzyl-N-pentylprop-2-enamide
CID 176825792
dimethyl 2-[1-(dibenzylamino)dodecylidene]propanedioate
CID 102600394
ethyl 2-[benzyl(pent-4-enoyl)amino]acetate
CID 78917941
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate?
The IUPAC name of diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate (CID 122394489) is diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate?
The canonical SMILES for diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate is C=C(CCCCC)CN(Cc1ccccc1)C(=O)C=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate?
The InChIKey is GCNRIDROMZISBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-5-8-10-13-19(4)17-25(18-20-14-11-9-12-15-20)22(26)16-21(23(27)29-6-2)24(28)30-7-3/h9,11-12,14-16H,4-8,10,13,17-18H2,1-3H3.
What are the key properties of diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate?
diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate has a molecular weight of 415.53 g/mol, XLogP of 4.20, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[benzyl(2-methylideneheptyl)amino]-2-oxoethylidene]propanedioate is sourced from PubChem (CID 122394489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).