diethyl 2-[(pentylamino)methylidene]propanedioate

C13H23NO4 — CID 87770755

IUPACdiethyl 2-[(pentylamino)methylidene]propanedioate
SMILESCCCCCNC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-9-14-10-11(12(15)17-5-2)13(16)18-6-3/h10,14H,4-9H2,1-3H3
InChIKeyMNQICVULQJIRTG-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.78
Rot. Bonds9

About diethyl 2-[(pentylamino)methylidene]propanedioate

diethyl 2-[(pentylamino)methylidene]propanedioate (PubChem CID 87770755) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is diethyl 2-[(pentylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(pentylamino)methylidene]propanedioate
PubChem CID87770755
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namediethyl 2-[(pentylamino)methylidene]propanedioate
SMILESCCCCCNC=C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-4-7-8-9-14-10-11(12(15)17-5-2)13(16)18-6-3/h10,14H,4-9H2,1-3H3
InChIKeyMNQICVULQJIRTG-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(ethylaminomethylidene)propanedioate
CID 13197984
diethyl 2-[(2,2-dimethylhydrazinyl)methylidene]propanedioate
CID 13114146
diethyl (Z)-2-heptyl-3-pentylbut-2-enedioate
CID 88549280
(E)-3-(hexylamino)-2-methylprop-2-enoic acid
CID 87504773
N-(2-methylprop-1-enyl)dodecan-1-amine
CID 88695938
ethyl 2-acetylhept-2-enoate
CID 72741409
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
ethyl 2-oxoheptanoate
CID 11745091
N-(2-methylprop-1-enyl)dodecan-1-amine;hydrochloride
CID 173417762
diethyl (Z)-2,3-dibutylbut-2-enedioate;stannane
CID 173106859
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
CID 102308082

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(pentylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(pentylamino)methylidene]propanedioate (CID 87770755) is diethyl 2-[(pentylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(pentylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(pentylamino)methylidene]propanedioate is CCCCCNC=C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(pentylamino)methylidene]propanedioate?
The InChIKey is MNQICVULQJIRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-4-7-8-9-14-10-11(12(15)17-5-2)13(16)18-6-3/h10,14H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[(pentylamino)methylidene]propanedioate?
diethyl 2-[(pentylamino)methylidene]propanedioate has a molecular weight of 257.33 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(pentylamino)methylidene]propanedioate is sourced from PubChem (CID 87770755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).