(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine

C28H40F2N6 — CID 88884674

IUPAC(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine
SMILESC=C(CC)/N=C/C(=C\N)C(CNCc1cccc(=C)/c1=C\C=C(/N)NC1CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C28H40F2N6/c1-4-21(3)34-18-23(16-31)26(36-14-12-28(29,30)13-15-36)19-33-17-22-7-5-6-20(2)25(22)10-11-27(32)35-24-8-9-24/h5-7,10-11,16,18,24,26,33,35H,2-4,8-9,12-15,17,19,31-32H2,1H3/b23-16+,25-10+,27-11+,34-18+
InChIKeyWQIPRZSWRXGWOJ-UCGYXOHRSA-N
MW498.67 g/mol
LogP2.46
Rot. Bonds12

About (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine

(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine (PubChem CID 88884674) has the molecular formula C28H40F2N6 and a molecular weight of 498.67 g/mol. Its IUPAC name is (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine
PubChem CID88884674
Molecular FormulaC28H40F2N6
Molecular Weight498.67 g/mol
Exact Mass498.33
IUPAC Name(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine
SMILESC=C(CC)/N=C/C(=C\N)C(CNCc1cccc(=C)/c1=C\C=C(/N)NC1CC1)N1CCC(F)(F)CC1
InChIInChI=1S/C28H40F2N6/c1-4-21(3)34-18-23(16-31)26(36-14-12-28(29,30)13-15-36)19-33-17-22-7-5-6-20(2)25(22)10-11-27(32)35-24-8-9-24/h5-7,10-11,16,18,24,26,33,35H,2-4,8-9,12-15,17,19,31-32H2,1H3/b23-16+,25-10+,27-11+,34-18+
InChIKeyWQIPRZSWRXGWOJ-UCGYXOHRSA-N
XLogP2.46
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine with MolForge

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Related Compounds

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ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
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N-[[2-(4-ethyl-4-methylpiperidin-1-yl)phenyl]methyl]-2-methylpropan-1-amine
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ethyl 4-[(2-amino-2-thiophen-2-ylacetyl)amino]piperidine-1-carboxylate
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ethyl 4-[[N'-[[1-(3-bromophenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
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ethyl 4-[[2-(4-propan-2-ylphenyl)acetyl]amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine?
The IUPAC name of (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine (CID 88884674) is (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine.
What is the SMILES notation for (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine?
The canonical SMILES for (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine is C=C(CC)/N=C/C(=C\N)C(CNCc1cccc(=C)/c1=C\C=C(/N)NC1CC1)N1CCC(F)(F)CC1.
What is the InChIKey of (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine?
The InChIKey is WQIPRZSWRXGWOJ-UCGYXOHRSA-N. The full InChI is InChI=1S/C28H40F2N6/c1-4-21(3)34-18-23(16-31)26(36-14-12-28(29,30)13-15-36)19-33-17-22-7-5-6-20(2)25(22)10-11-27(32)35-24-8-9-24/h5-7,10-11,16,18,24,26,33,35H,2-4,8-9,12-15,17,19,31-32H2,1H3/b23-16+,25-10+,27-11+,34-18+.
What are the key properties of (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine?
(Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine has a molecular weight of 498.67 g/mol, XLogP of 2.46, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-[[(6E)-6-[(E)-3-amino-3-(cyclopropylamino)prop-2-enylidene]-5-methylidenecyclohexa-1,3-dien-1-yl]methyl]-2-(but-1-en-2-yliminomethyl)-3-(4,4-difluoropiperidin-1-yl)but-1-ene-1,4-diamine is sourced from PubChem (CID 88884674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).