(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide

C12H18N2O — CID 171837514

IUPAC(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide
SMILESC/C=C(\C=N\CC)C(=O)NCC#CCC
InChIInChI=1S/C12H18N2O/c1-4-7-8-9-14-12(15)11(5-2)10-13-6-3/h5,10H,4,6,9H2,1-3H3,(H,14,15)/b11-5+,13-10+
InChIKeyAEZMWPPRRNVRAS-WSZHTMQWSA-N
MW206.29 g/mol
LogP1.55
Rot. Bonds4

About (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide

(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide (PubChem CID 171837514) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide.

Molecular Properties

Compound Name(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide
PubChem CID171837514
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide
SMILESC/C=C(\C=N\CC)C(=O)NCC#CCC
InChIInChI=1S/C12H18N2O/c1-4-7-8-9-14-12(15)11(5-2)10-13-6-3/h5,10H,4,6,9H2,1-3H3,(H,14,15)/b11-5+,13-10+
InChIKeyAEZMWPPRRNVRAS-WSZHTMQWSA-N
XLogP1.55
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-pent-2-ynylpropanamide
CID 169175409
N-[(E)-1-ethyliminobut-2-en-2-yl]propanamide
CID 170752069
3-(ethyliminomethyl)but-3-enoic acid
CID 154029010
(Z,2E)-N-ethyl-2-ethylidenehex-3-en-5-ynamide
CID 130282853
4-methanimidoylhex-4-en-3-one
CID 155692065
(E)-3-(ethyliminomethyl)-4-hydroxypent-3-en-2-one
CID 146028410
(Z,2E)-N-(aminomethyl)-2-ethylidenehex-3-enamide
CID 118029945
N-[(1E,3Z)-3-(ethyliminomethyl)penta-1,3-dienyl]acetamide;molecular hydrogen
CID 178174467
(2E,3Z,5Z)-5-ethyl-2-ethylidene-N-propylhepta-3,5-dienamide
CID 143257008
N-ethyl-3-(ethyliminomethyl)but-3-en-1-amine
CID 146199675
(E,2Z)-N-acetyl-2-ethylidenehex-3-enamide
CID 163760417
(E)-2-[(Z)-2-(methoxyamino)ethenyl]-N-[(2S)-2-methylbutyl]but-2-enamide
CID 143226619

Frequently Asked Questions

What is the IUPAC name of (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide?
The IUPAC name of (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide (CID 171837514) is (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide.
What is the SMILES notation for (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide?
The canonical SMILES for (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide is C/C=C(\C=N\CC)C(=O)NCC#CCC.
What is the InChIKey of (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide?
The InChIKey is AEZMWPPRRNVRAS-WSZHTMQWSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-7-8-9-14-12(15)11(5-2)10-13-6-3/h5,10H,4,6,9H2,1-3H3,(H,14,15)/b11-5+,13-10+.
What are the key properties of (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide?
(E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide has a molecular weight of 206.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(ethyliminomethyl)-N-pent-2-ynylbut-2-enamide is sourced from PubChem (CID 171837514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).