(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide

C25H32FN5O2 — CID 142821663

IUPAC(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
SMILESC=C(OC)/C(=C\C=C/C)C(=O)NCC1(c2cccc(F)c2)CCN(/C(=N/CC)NC#N)CC1
InChIInChI=1S/C25H32FN5O2/c1-5-7-11-22(19(3)33-4)23(32)29-17-25(20-9-8-10-21(26)16-20)12-14-31(15-13-25)24(28-6-2)30-18-27/h5,7-11,16H,3,6,12-15,17H2,1-2,4H3,(H,28,30)(H,29,32)/b7-5-,22-11+
InChIKeyHJINIKKJYDYHDF-BCJWTHBWSA-N
MW453.56 g/mol
LogP3.38
Rot. Bonds8

About (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide

(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide (PubChem CID 142821663) has the molecular formula C25H32FN5O2 and a molecular weight of 453.56 g/mol. Its IUPAC name is (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
PubChem CID142821663
Molecular FormulaC25H32FN5O2
Molecular Weight453.56 g/mol
Exact Mass453.25
IUPAC Name(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
SMILESC=C(OC)/C(=C\C=C/C)C(=O)NCC1(c2cccc(F)c2)CCN(/C(=N/CC)NC#N)CC1
InChIInChI=1S/C25H32FN5O2/c1-5-7-11-22(19(3)33-4)23(32)29-17-25(20-9-8-10-21(26)16-20)12-14-31(15-13-25)24(28-6-2)30-18-27/h5,7-11,16H,3,6,12-15,17H2,1-2,4H3,(H,28,30)(H,29,32)/b7-5-,22-11+
InChIKeyHJINIKKJYDYHDF-BCJWTHBWSA-N
XLogP3.38
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide with MolForge

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Related Compounds

N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
CID 23600893
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
CID 23601053
formaldehyde;(2E)-2-(1-methoxyethenyl)-N-[[1-[methyl(propan-2-yl)amino]-4-phenylpiperidin-4-yl]methyl]penta-2,4-dienamide
CID 142821449
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide
CID 111638688
N-ethyl-2-[[ethylamino-[[1-(3-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111638687
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]pentanamide
CID 110479509
2-[[ethylamino-[[1-(3-fluorophenyl)cyclohexyl]methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111364683
3-fluoro-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]benzamide
CID 42265593
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111638220
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide;hydroiodide
CID 111638323

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide?
The IUPAC name of (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide (CID 142821663) is (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide?
The canonical SMILES for (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide is C=C(OC)/C(=C\C=C/C)C(=O)NCC1(c2cccc(F)c2)CCN(/C(=N/CC)NC#N)CC1.
What is the InChIKey of (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide?
The InChIKey is HJINIKKJYDYHDF-BCJWTHBWSA-N. The full InChI is InChI=1S/C25H32FN5O2/c1-5-7-11-22(19(3)33-4)23(32)29-17-25(20-9-8-10-21(26)16-20)12-14-31(15-13-25)24(28-6-2)30-18-27/h5,7-11,16H,3,6,12-15,17H2,1-2,4H3,(H,28,30)(H,29,32)/b7-5-,22-11+.
What are the key properties of (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide?
(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide has a molecular weight of 453.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide is sourced from PubChem (CID 142821663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).