(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide

C17H23NO2 — CID 135037624

IUPAC(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide
SMILESC=CCN(C)C(=O)C1(CC#CCC)CC/C(=C\C)C1=O
InChIInChI=1S/C17H23NO2/c1-5-8-9-11-17(16(20)18(4)13-6-2)12-10-14(7-3)15(17)19/h6-7H,2,5,10-13H2,1,3-4H3/b14-7+
InChIKeyXVIYDHRFAXVHAR-VGOFMYFVSA-N
MW273.38 g/mol
LogP2.73
Rot. Bonds4

About (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide

(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide (PubChem CID 135037624) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide
PubChem CID135037624
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide
SMILESC=CCN(C)C(=O)C1(CC#CCC)CC/C(=C\C)C1=O
InChIInChI=1S/C17H23NO2/c1-5-8-9-11-17(16(20)18(4)13-6-2)12-10-14(7-3)15(17)19/h6-7H,2,5,10-13H2,1,3-4H3/b14-7+
InChIKeyXVIYDHRFAXVHAR-VGOFMYFVSA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N,3,3-trimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548462
N-tert-butyl-3,3-dimethyl-5-oxo-N-prop-2-enylcyclopentene-1-carboxamide
CID 15548463
N,3,3-trimethyl-5-oxo-N-pent-4-enylcyclopentene-1-carboxamide
CID 101055440
3,3-dimethyl-5-oxo-N,N-bis(prop-2-enyl)cyclopentene-1-carboxamide
CID 101994280
N,N-diethyl-3,3,5-trimethyl-6-oxocyclohexene-1-carboxamide
CID 153787554
N,N-diethyl-3,3-dimethyl-6-oxocyclohexene-1-carboxamide
CID 10900235
(3E)-3-(3-methylbut-2-enylidene)-2-oxo-N,N-bis(prop-2-enyl)cyclopentane-1-carboxamide
CID 101015739
(3E)-3-[(2E,4E)-hexa-2,4-dienylidene]-2-oxo-N,N-bis(prop-2-enyl)cyclopentane-1-carboxamide
CID 101015741
N-but-3-enyl-N,3,3-trimethyl-5-oxocyclopentene-1-carboxamide
CID 101055439
(3E)-3-ethylidene-2-oxo-N,N-bis(prop-2-enyl)cyclopentane-1-carboxamide
CID 101108150
2-oxo-3-propan-2-ylidene-N,N-bis(prop-2-enyl)cyclopentane-1-carboxamide
CID 101108151
(3E)-3-(cyclopropylmethylidene)-2-oxo-N,N-bis(prop-2-enyl)cyclopentane-1-carboxamide
CID 101108152

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide?
The IUPAC name of (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide (CID 135037624) is (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide.
What is the SMILES notation for (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide?
The canonical SMILES for (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide is C=CCN(C)C(=O)C1(CC#CCC)CC/C(=C\C)C1=O.
What is the InChIKey of (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide?
The InChIKey is XVIYDHRFAXVHAR-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-8-9-11-17(16(20)18(4)13-6-2)12-10-14(7-3)15(17)19/h6-7H,2,5,10-13H2,1,3-4H3/b14-7+.
What are the key properties of (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide?
(3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide has a molecular weight of 273.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethylidene-N-methyl-2-oxo-1-pent-2-ynyl-N-prop-2-enylcyclopentane-1-carboxamide is sourced from PubChem (CID 135037624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).