[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane

C26H41F2N5O — CID 143382679

IUPAC[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
SMILESCC.CN(Cc1ccc(F)cc1F)C1CCN(C(=O)C2CCN(CC(/C=C\N)=C/N)CC2)CC1
InChIInChI=1S/C24H35F2N5O.C2H6/c1-29(17-20-2-3-21(25)14-23(20)26)22-7-12-31(13-8-22)24(32)19-5-10-30(11-6-19)16-18(15-28)4-9-27;1-2/h2-4,9,14-15,19,22H,5-8,10-13,16-17,27-28H2,1H3;1-2H3/b9-4-,18-15+;
InChIKeyJOEWNTWYIPYSES-XGSYKCCRSA-N
MW477.64 g/mol
LogP3.44
Rot. Bonds7

About [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane

[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane (PubChem CID 143382679) has the molecular formula C26H41F2N5O and a molecular weight of 477.64 g/mol. Its IUPAC name is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane.

Molecular Properties

Compound Name[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
PubChem CID143382679
Molecular FormulaC26H41F2N5O
Molecular Weight477.64 g/mol
Exact Mass477.33
IUPAC Name[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane
SMILESCC.CN(Cc1ccc(F)cc1F)C1CCN(C(=O)C2CCN(CC(/C=C\N)=C/N)CC2)CC1
InChIInChI=1S/C24H35F2N5O.C2H6/c1-29(17-20-2-3-21(25)14-23(20)26)22-7-12-31(13-8-22)24(32)19-5-10-30(11-6-19)16-18(15-28)4-9-27;1-2/h2-4,9,14-15,19,22H,5-8,10-13,16-17,27-28H2,1H3;1-2H3/b9-4-,18-15+;
InChIKeyJOEWNTWYIPYSES-XGSYKCCRSA-N
XLogP3.44
TPSA78.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 152976208
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(5-fluoro-2-propylbenzimidazol-1-yl)piperidin-1-yl]methanone
CID 142820997
[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidin-4-yl]-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 89345654
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-(quinolin-8-ylamino)piperidin-1-yl]methanone;ethane
CID 143382622
[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165432887
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
N-[(2-amino-5-fluorophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004343
2-[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 55045230
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
3-[[4-[1-[(2E)-4-amino-2-[(Z)-2-aminoethenyl]penta-2,4-dienyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 89345449

Frequently Asked Questions

What is the IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane?
The IUPAC name of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane (CID 143382679) is [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane.
What is the SMILES notation for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane?
The canonical SMILES for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane is CC.CN(Cc1ccc(F)cc1F)C1CCN(C(=O)C2CCN(CC(/C=C\N)=C/N)CC2)CC1.
What is the InChIKey of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane?
The InChIKey is JOEWNTWYIPYSES-XGSYKCCRSA-N. The full InChI is InChI=1S/C24H35F2N5O.C2H6/c1-29(17-20-2-3-21(25)14-23(20)26)22-7-12-31(13-8-22)24(32)19-5-10-30(11-6-19)16-18(15-28)4-9-27;1-2/h2-4,9,14-15,19,22H,5-8,10-13,16-17,27-28H2,1H3;1-2H3/b9-4-,18-15+;.
What are the key properties of [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane?
[1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane has a molecular weight of 477.64 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]piperidin-4-yl]-[4-[(2,4-difluorophenyl)methyl-methylamino]piperidin-1-yl]methanone;ethane is sourced from PubChem (CID 143382679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).