(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane

C22H39N3 — CID 142354954

IUPAC(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane
SMILESCC.[H]/N=C1C(=C/C)\C(C2CCN(C(C)C)CC2)=CN\1C1CCCCC1
InChIInChI=1S/C20H33N3.C2H6/c1-4-18-19(16-10-12-22(13-11-16)15(2)3)14-23(20(18)21)17-8-6-5-7-9-17;1-2/h4,14-17,21H,5-13H2,1-3H3;1-2H3/b18-4-,21-20+;
InChIKeyJEYDJUPNOMAYNU-BKSGDAQPSA-N
MW345.58 g/mol
LogP5.59
Rot. Bonds3

About (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane

(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane (PubChem CID 142354954) has the molecular formula C22H39N3 and a molecular weight of 345.58 g/mol. Its IUPAC name is (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane.

Molecular Properties

Compound Name(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane
PubChem CID142354954
Molecular FormulaC22H39N3
Molecular Weight345.58 g/mol
Exact Mass345.31
IUPAC Name(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane
SMILESCC.[H]/N=C1C(=C/C)\C(C2CCN(C(C)C)CC2)=CN\1C1CCCCC1
InChIInChI=1S/C20H33N3.C2H6/c1-4-18-19(16-10-12-22(13-11-16)15(2)3)14-23(20(18)21)17-8-6-5-7-9-17;1-2/h4,14-17,21H,5-13H2,1-3H3;1-2H3/b18-4-,21-20+;
InChIKeyJEYDJUPNOMAYNU-BKSGDAQPSA-N
XLogP5.59
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane with MolForge

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Related Compounds

(E,2E)-N-ethenyl-2-ethylidene-1-[(2S)-2-methylpiperidin-1-yl]-3-propan-2-ylhex-3-en-1-imine
CID 126516250
1-ethyl-3,4,4a,8a-tetrahydro-2H-quinoline-6-carboximidamide
CID 137439433
(2Z,4E)-2-ethenyl-N,5-dimethyl-N-(3-methylcyclohexyl)-3-(methylideneamino)nona-2,4-dienimidamide
CID 137514581
(3Z)-1-cyclohexyl-3-ethylidene-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrrol-2-imine
CID 142354922
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-piperidin-4-ylpiperidin-4-yl)pyrrol-2-imine
CID 142354927
(3Z)-4-[1-[1-(2,3-dihydro-1H-pyrrol-3-yl)ethenyl]piperidin-4-yl]-3-ethylidene-1-heptan-4-ylpyrrol-2-imine
CID 142354944
butan-1-amine;(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine;ethane;3-ethylpent-1-ene
CID 142354951
Methane;1-[3-methyl-6-[4-(2-methylpropyl)piperidin-1-yl]-2,3-dihydropyridin-4-yl]ethenamine;molecular hydrogen
CID 142583905
(Z)-1-cyclohexyl-4-[4-[(E)-pent-2-en-2-yl]piperidin-1-yl]but-2-ene-1,4-diimine
CID 166847000
(E)-2-ethyl-5-imino-5-(2-methylpiperidin-1-yl)-3-prop-1-en-2-ylpent-3-en-1-amine
CID 167047791
(2E,4E,6E)-2-[(E)-but-2-en-2-yl]-6-butyl-N-ethenyl-5,9-dimethyl-1-[(2S)-2-methyl-4-propylpiperidin-1-yl]deca-2,4,6,8-tetraen-1-imine
CID 173667524
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-methylpiperidin-4-yl)pyrrol-2-imine
CID 142354952

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane?
The IUPAC name of (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane (CID 142354954) is (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane.
What is the SMILES notation for (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane?
The canonical SMILES for (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane is CC.[H]/N=C1C(=C/C)\C(C2CCN(C(C)C)CC2)=CN\1C1CCCCC1.
What is the InChIKey of (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane?
The InChIKey is JEYDJUPNOMAYNU-BKSGDAQPSA-N. The full InChI is InChI=1S/C20H33N3.C2H6/c1-4-18-19(16-10-12-22(13-11-16)15(2)3)14-23(20(18)21)17-8-6-5-7-9-17;1-2/h4,14-17,21H,5-13H2,1-3H3;1-2H3/b18-4-,21-20+;.
What are the key properties of (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane?
(3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane has a molecular weight of 345.58 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclohexyl-3-ethylidene-4-(1-propan-2-ylpiperidin-4-yl)pyrrol-2-imine;ethane is sourced from PubChem (CID 142354954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).