2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone

C27H30N4O3 — CID 140667173

IUPAC2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCC(=NOCc1ccncc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-26(29-34-20-22-12-14-28-15-13-22)23-8-10-25(11-9-23)33-21-27(32)31-18-16-30(17-19-31)24-6-4-3-5-7-24/h3-15H,2,16-21H2,1H3
InChIKeyVJDQITVSAISZLH-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.14
Rot. Bonds9

About 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 140667173) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID140667173
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCCC(=NOCc1ccncc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4O3/c1-2-26(29-34-20-22-12-14-28-15-13-22)23-8-10-25(11-9-23)33-21-27(32)31-18-16-30(17-19-31)24-6-4-3-5-7-24/h3-15H,2,16-21H2,1H3
InChIKeyVJDQITVSAISZLH-UHFFFAOYSA-N
XLogP4.14
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
CID 90021317
2-[4-[(E)-C-benzyl-N-[(4-ethoxyphenyl)methoxy]carbonimidoyl]phenoxy]-1-piperidin-1-ylethanone
CID 90021375
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
1-[4-(4-ethylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113075907
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
2-phenoxy-1-[4-(4-phenoxyphenyl)piperazin-1-yl]ethanone
CID 113079212
2-(4-benzoylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41162791

Frequently Asked Questions

What is the IUPAC name of 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone (CID 140667173) is 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone is CCC(=NOCc1ccncc1)c1ccc(OCC(=O)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is VJDQITVSAISZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-2-26(29-34-20-22-12-14-28-15-13-22)23-8-10-25(11-9-23)33-21-27(32)31-18-16-30(17-19-31)24-6-4-3-5-7-24/h3-15H,2,16-21H2,1H3.
What are the key properties of 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 458.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[C-ethyl-N-(pyridin-4-ylmethoxy)carbonimidoyl]phenoxy]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 140667173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).