N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide

C13H19ClN2O — CID 123557280

IUPACN-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
SMILESC=C(C=C(C)Cl)NC(=O)C(=CCCC)/C=N/C
InChIInChI=1S/C13H19ClN2O/c1-5-6-7-12(9-15-4)13(17)16-11(3)8-10(2)14/h7-9H,3,5-6H2,1-2,4H3,(H,16,17)/b10-8?,12-7?,15-9+
InChIKeyZXLMGUHTGYZCCU-OQFQPNLOSA-N
MW254.76 g/mol
LogP3.19
Rot. Bonds6

About N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide

N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide (PubChem CID 123557280) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide.

Molecular Properties

Compound NameN-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
PubChem CID123557280
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC NameN-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
SMILESC=C(C=C(C)Cl)NC(=O)C(=CCCC)/C=N/C
InChIInChI=1S/C13H19ClN2O/c1-5-6-7-12(9-15-4)13(17)16-11(3)8-10(2)14/h7-9H,3,5-6H2,1-2,4H3,(H,16,17)/b10-8?,12-7?,15-9+
InChIKeyZXLMGUHTGYZCCU-OQFQPNLOSA-N
XLogP3.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.19
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide
CID 123293767
N-[(E)-2-[[(3Z,5E)-5-chloro-2-methylidenehepta-3,5-dienoyl]amino]prop-1-enyl]prop-2-enimidoyl chloride
CID 89311599
6-(1-imino-3-methyliminopropan-2-yl)-3-methyl-1H-pyridin-2-one
CID 90889194
N-(4-chlorohexa-2,4-dien-2-yl)-2-(methyliminomethyl)prop-2-enamide
CID 123446502
4-ethyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078769
butane;(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide;ethane
CID 142583890
(E)-N-[(E)-1-[2-chloro-6-[(3-methylbut-1-en-2-ylamino)methyl]cyclohepta-1,3,6-trien-1-yl]prop-1-enyl]-3-(2,3-dihydropyridin-5-yl)but-2-enamide
CID 166797939
(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
CID 167446867
(2E,4Z)-N-[(2E,4Z,6E,7E,9E)-10-acetamido-7-ethenyl-6-ethylideneundeca-2,4,7,9-tetraen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690720
(2E,4Z)-N-[(3E,5E,7E,9E)-10-acetamido-6,7-bis(ethenyl)dodeca-1,3,5,7,9,11-hexaen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690736
5-methyl-N-[(E)-pent-2-en-2-yl]-2H-pyridin-2-ide-4-carboxamide;rhenium
CID 171513057
(E)-N-[(2E,4Z)-6-(2,3-dimethyl-2,3-dihydropyridin-5-yl)-4-[(Z)-1-ethenylprop-1-enyl]hepta-2,4,6-trien-2-yl]-2-methanimidoylbut-2-enamide
CID 142583891

Frequently Asked Questions

What is the IUPAC name of N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide?
The IUPAC name of N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide (CID 123557280) is N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide.
What is the SMILES notation for N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide?
The canonical SMILES for N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide is C=C(C=C(C)Cl)NC(=O)C(=CCCC)/C=N/C.
What is the InChIKey of N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide?
The InChIKey is ZXLMGUHTGYZCCU-OQFQPNLOSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-5-6-7-12(9-15-4)13(17)16-11(3)8-10(2)14/h7-9H,3,5-6H2,1-2,4H3,(H,16,17)/b10-8?,12-7?,15-9+.
What are the key properties of N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide?
N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide has a molecular weight of 254.76 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide is sourced from PubChem (CID 123557280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).