2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate

C19H29N3O4 — CID 140534526

IUPAC2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)C1CCC(C=C2C(=O)N(C)N(C)C2=O)CC1
InChIInChI=1S/C19H29N3O4/c1-5-17(23)26-12-11-22(6-2)15-9-7-14(8-10-15)13-16-18(24)20(3)21(4)19(16)25/h5,13-15H,1,6-12H2,2-4H3
InChIKeyMLTJYPYPXRMMIX-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.37
Rot. Bonds7

About 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate

2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate (PubChem CID 140534526) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate
PubChem CID140534526
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN(CC)C1CCC(C=C2C(=O)N(C)N(C)C2=O)CC1
InChIInChI=1S/C19H29N3O4/c1-5-17(23)26-12-11-22(6-2)15-9-7-14(8-10-15)13-16-18(24)20(3)21(4)19(16)25/h5,13-15H,1,6-12H2,2-4H3
InChIKeyMLTJYPYPXRMMIX-UHFFFAOYSA-N
XLogP1.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate with MolForge

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Related Compounds

3-[cyclohexyl(ethyl)amino]propyl prop-2-enoate
CID 54512392
2-(dicyclopentylamino)ethyl prop-2-enoate
CID 176910236
bis[2-[cyclohexyl(ethyl)amino]ethyl] carbonate;hydrochloride
CID 141089357
2-[acetyl(propyl)amino]ethyl prop-2-enoate
CID 118477118
ethenoxyethene;propyl prop-2-enoate
CID 174744389
bromoethane;2-(dimethylamino)ethyl prop-2-enoate
CID 174957893
2-[bis(ethenyl)amino]ethyl prop-2-enoate
CID 87899384
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
3-[2-[cyclopropyl(ethyl)amino]ethoxy]propanoic acid
CID 169177393
1-[2-[cyclopropyl(ethyl)amino]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 107574117
1-[2-[2-[cyclopropyl(ethyl)amino]ethoxy]phenyl]ethanone
CID 43426605
2-(2-hydroxy-5-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 121375125

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate?
The IUPAC name of 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate (CID 140534526) is 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate is C=CC(=O)OCCN(CC)C1CCC(C=C2C(=O)N(C)N(C)C2=O)CC1.
What is the InChIKey of 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate?
The InChIKey is MLTJYPYPXRMMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-5-17(23)26-12-11-22(6-2)15-9-7-14(8-10-15)13-16-18(24)20(3)21(4)19(16)25/h5,13-15H,1,6-12H2,2-4H3.
What are the key properties of 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate?
2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate has a molecular weight of 363.46 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]cyclohexyl]-ethylamino]ethyl prop-2-enoate is sourced from PubChem (CID 140534526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).