1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene

C20H32N2 — CID 142947991

IUPAC1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene
SMILESC=C.C=C1C=C(CCC)N(CC2CCCCC2)/C1=N/C=C\C
InChIInChI=1S/C18H28N2.C2H4/c1-4-9-17-13-15(3)18(19-12-5-2)20(17)14-16-10-7-6-8-11-16;1-2/h5,12-13,16H,3-4,6-11,14H2,1-2H3;1-2H2/b12-5-,19-18+;
InChIKeyHXCTYSTXRKKFFR-WXGSNZMMSA-N
MW300.49 g/mol
LogP5.86
Rot. Bonds5

About 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene

1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene (PubChem CID 142947991) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene
PubChem CID142947991
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene
SMILESC=C.C=C1C=C(CCC)N(CC2CCCCC2)/C1=N/C=C\C
InChIInChI=1S/C18H28N2.C2H4/c1-4-9-17-13-15(3)18(19-12-5-2)20(17)14-16-10-7-6-8-11-16;1-2/h5,12-13,16H,3-4,6-11,14H2,1-2H3;1-2H2/b12-5-,19-18+;
InChIKeyHXCTYSTXRKKFFR-WXGSNZMMSA-N
XLogP5.86
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-1-(5-fluoro-2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-en-1-imine
CID 90781512
(4Z)-4-[(Z)-but-2-enylidene]-N-[(3E,5Z)-4-ethenylhepta-1,3,5-trien-3-yl]-5-methylidene-6-[(3S,5Z)-3-methyl-2-methylidene-4,7,8,9,10,11-hexahydro-3H-1-benzazonin-1-yl]-N-[(2Z)-penta-2,4-dienyl]pyridin-2-amine
CID 88976762
N-cyclohexyl-2-ethylidene-3-methyl-1-(2-methylidene-1-pyridinyl)pentan-1-imine
CID 91598723
(2E,4E)-6-methyl-5-[C-(4-methylpiperidin-1-yl)-N-prop-1-en-2-ylcarbonimidoyl]-N,N-dipropylhepta-2,4,6-trien-3-amine
CID 118617834
4-methyl-1-(5-methylhexyl)-8H-pyrido[2,3-b]azepin-5-imine
CID 123307248
(Z)-N-(12-ethyl-8-methylpentadec-11-enyl)-N-methyl-N'-prop-1-en-2-ylbut-2-enimidamide
CID 123415562
4-methyl-2-pentan-2-yl-1-[3-(2-pent-2-enylidene-3,4,5,6,7,8-hexahydroazecin-1-yl)propyl]-7H-cyclohepta[d]imidazole
CID 123829939
N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
CID 123841838
N-ethenyl-4-ethyl-9,12-dimethyl-2-(1-methylpiperidin-4-ylidene)-4-azabicyclo[6.5.0]trideca-10,12-dien-3-imine
CID 123848948
10-(5,6-dihydro-4H-azocin-1-yl)-2,3,8-trimethyl-9-pentan-2-yl-2,3-dihydroazecine
CID 124025320
(E,2E)-N-ethenyl-2-ethylidene-1-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-ylhex-3-en-1-imine
CID 126516250
(7Z,9Z)-1-(3-butan-2-yl-2-methylidene-1-pyridinyl)-N,2-dimethyldodeca-7,9,11-trien-1-imine
CID 130374259

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene?
The IUPAC name of 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene (CID 142947991) is 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene?
The canonical SMILES for 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene is C=C.C=C1C=C(CCC)N(CC2CCCCC2)/C1=N/C=C\C.
What is the InChIKey of 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene?
The InChIKey is HXCTYSTXRKKFFR-WXGSNZMMSA-N. The full InChI is InChI=1S/C18H28N2.C2H4/c1-4-9-17-13-15(3)18(19-12-5-2)20(17)14-16-10-7-6-8-11-16;1-2/h5,12-13,16H,3-4,6-11,14H2,1-2H3;1-2H2/b12-5-,19-18+;.
What are the key properties of 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene?
1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene has a molecular weight of 300.49 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-methylidene-N-[(Z)-prop-1-enyl]-5-propylpyrrol-2-imine;ethene is sourced from PubChem (CID 142947991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).