(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide

C23H26F2N4O2 — CID 143993546

IUPAC(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide
SMILESNC(=O)C(/N=C/c1c(F)cccc1F)=C(/O)c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C23H26F2N4O2/c24-19-5-4-6-20(25)18(19)15-28-21(23(26)31)22(30)16-7-9-17(10-8-16)27-11-14-29-12-2-1-3-13-29/h4-10,15,27,30H,1-3,11-14H2,(H2,26,31)/b22-21-,28-15+
InChIKeyYLVSBDZWZPXNKQ-RIVHAYSBSA-N
MW428.48 g/mol
LogP3.69
Rot. Bonds8

About (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide

(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide (PubChem CID 143993546) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide
PubChem CID143993546
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide
SMILESNC(=O)C(/N=C/c1c(F)cccc1F)=C(/O)c1ccc(NCCN2CCCCC2)cc1
InChIInChI=1S/C23H26F2N4O2/c24-19-5-4-6-20(25)18(19)15-28-21(23(26)31)22(30)16-7-9-17(10-8-16)27-11-14-29-12-2-1-3-13-29/h4-10,15,27,30H,1-3,11-14H2,(H2,26,31)/b22-21-,28-15+
InChIKeyYLVSBDZWZPXNKQ-RIVHAYSBSA-N
XLogP3.69
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[[4-(aminomethyl)-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]piperidin-4-yl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137307569
2-[5-[[4-(4-Fluoroanilino)-3-methanimidoylphenyl]-[fluoro(methyl)amino]-hydroxymethyl]-2-oxo-1-pyridinyl]acetamide
CID 143689535
4-hydroxy-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
CID 146459361
4-hydroxy-3-[2-(4-propylpiperazin-1-yl)ethyliminomethyl]-6-(trifluoromethyl)-1H-quinolin-2-one
CID 147214135
5,7-difluoro-3-[2-[4-[hydroxy-(4-methylpiperazin-1-yl)methyl]phenyl]iminoethanehydrazonoyl]-1H-quinolin-2-one
CID 173701356
5-fluoro-3-[2-[4-[hydroxy(piperazin-1-yl)methyl]phenyl]iminoethanehydrazonoyl]-1H-quinolin-2-one
CID 173701500
2-[4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]piperazin-1-yl]-N-phenylacetamide
CID 25538769
2-[4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-N-phenylacetamide
CID 25538771
2-[4-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperazin-1-yl]-N-phenylacetamide
CID 42883487
3-{[(4-Fluorophenyl)amino]methylene}hydroquinoline-2,4-dione
CID 135689107
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-N-(3,4-difluorophenyl)acetamide
CID 135774397
2-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-N-(2,3,4-trifluorophenyl)acetamide
CID 135774407

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide (CID 143993546) is (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide is NC(=O)C(/N=C/c1c(F)cccc1F)=C(/O)c1ccc(NCCN2CCCCC2)cc1.
What is the InChIKey of (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide?
The InChIKey is YLVSBDZWZPXNKQ-RIVHAYSBSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c24-19-5-4-6-20(25)18(19)15-28-21(23(26)31)22(30)16-7-9-17(10-8-16)27-11-14-29-12-2-1-3-13-29/h4-10,15,27,30H,1-3,11-14H2,(H2,26,31)/b22-21-,28-15+.
What are the key properties of (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide?
(Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide has a molecular weight of 428.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,6-difluorophenyl)methylideneamino]-3-hydroxy-3-[4-(2-piperidin-1-ylethylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 143993546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).