2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C23H29Cl2N5O3 — CID 143061325

IUPAC2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN(N)/C(C)=C(/Cl)C(C)Oc3ccccn3)CC2)ccc1Cl
InChIInChI=1S/C23H29Cl2N5O3/c1-16(23(25)17(2)33-21-6-4-5-9-27-21)30(26)15-22(31)29-12-10-28(11-13-29)18-7-8-19(24)20(14-18)32-3/h4-9,14,17H,10-13,15,26H2,1-3H3/b23-16+
InChIKeyAEYDEIYUSHARSN-XQNSMLJCSA-N
MW494.42 g/mol
LogP3.51
Rot. Bonds8

About 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 143061325) has the molecular formula C23H29Cl2N5O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID143061325
Molecular FormulaC23H29Cl2N5O3
Molecular Weight494.42 g/mol
Exact Mass493.16
IUPAC Name2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)CN(N)/C(C)=C(/Cl)C(C)Oc3ccccn3)CC2)ccc1Cl
InChIInChI=1S/C23H29Cl2N5O3/c1-16(23(25)17(2)33-21-6-4-5-9-27-21)30(26)15-22(31)29-12-10-28(11-13-29)18-7-8-19(24)20(14-18)32-3/h4-9,14,17H,10-13,15,26H2,1-3H3/b23-16+
InChIKeyAEYDEIYUSHARSN-XQNSMLJCSA-N
XLogP3.51
TPSA84.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
CID 58237741
CID 58237741
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-imidazo[1,2-a]pyridin-1-ium-1-ylethanone
CID 58644935
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;methane
CID 160706203
N'-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]-2,2,2-trifluoroethanimidamide
CID 143061825
acetylene;2-[1-aminopropan-2-yl-[(Z)-(3-chloro-1,1-difluoropropan-2-ylidene)amino]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061760
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-(4-chloro-3,5-dipyridin-2-ylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;2-(4-chloro-3-pyridin-2-yl-1H-pyrazol-5-yl)pyridine
CID 157162002
1-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-2-(dimethylamino)ethanone
CID 68521880
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[4,5-b]pyridin-1-yl)ethanone
CID 142790163
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
(2E)-2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-ethylhydrazinylidene]pentanehydrazide;ethane
CID 143061667

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 143061325) is 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)CN(N)/C(C)=C(/Cl)C(C)Oc3ccccn3)CC2)ccc1Cl.
What is the InChIKey of 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is AEYDEIYUSHARSN-XQNSMLJCSA-N. The full InChI is InChI=1S/C23H29Cl2N5O3/c1-16(23(25)17(2)33-21-6-4-5-9-27-21)30(26)15-22(31)29-12-10-28(11-13-29)18-7-8-19(24)20(14-18)32-3/h4-9,14,17H,10-13,15,26H2,1-3H3/b23-16+.
What are the key properties of 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 494.42 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(E)-3-chloro-4-pyridin-2-yloxypent-2-en-2-yl]amino]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 143061325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).