[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium

C26H27FN5O4+ — CID 143979254

IUPAC[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
SMILES[NH2+]=C/C=N\NCC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H26FN5O4/c27-20-6-10-22(11-7-20)36-23-12-8-21(9-13-23)31-26(34)24(32-25(33)16-30-29-15-14-28)18-35-17-19-4-2-1-3-5-19/h1-15,24,28,30H,16-18H2,(H,31,34)(H,32,33)/p+1/b28-14?,29-15-/t24-/m0/s1
InChIKeyBBTOFKPPJUTCFY-ALQFLERDSA-O
MW492.53 g/mol
LogP1.66
Rot. Bonds13

About [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium

[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium (PubChem CID 143979254) has the molecular formula C26H27FN5O4+ and a molecular weight of 492.53 g/mol. Its IUPAC name is [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium.

Molecular Properties

Compound Name[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
PubChem CID143979254
Molecular FormulaC26H27FN5O4+
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium
SMILES[NH2+]=C/C=N\NCC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H26FN5O4/c27-20-6-10-22(11-7-20)36-23-12-8-21(9-13-23)31-26(34)24(32-25(33)16-30-29-15-14-28)18-35-17-19-4-2-1-3-5-19/h1-15,24,28,30H,16-18H2,(H,31,34)(H,32,33)/p+1/b28-14?,29-15-/t24-/m0/s1
InChIKeyBBTOFKPPJUTCFY-ALQFLERDSA-O
XLogP1.66
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.66
H-Bond Donors ≤ 54
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'}

Analyze [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium with MolForge

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Related Compounds

2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
2-[[2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009522
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[(2-imidazol-1-ylacetyl)amino]-3-phenylmethoxypropanamide
CID 67010172
N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-thiomorpholin-4-ylacetyl)amino]propanamide
CID 67010436
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 67009523
2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
N-[4-(4-fluorophenoxy)phenyl]-2-[[2-[2-(1H-imidazol-5-yl)ethylamino]acetyl]amino]-3-phenylmethoxypropanamide
CID 67009447
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
CID 143978875
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium?
The IUPAC name of [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium (CID 143979254) is [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium.
What is the SMILES notation for [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium?
The canonical SMILES for [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium is [NH2+]=C/C=N\NCC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium?
The InChIKey is BBTOFKPPJUTCFY-ALQFLERDSA-O. The full InChI is InChI=1S/C26H26FN5O4/c27-20-6-10-22(11-7-20)36-23-12-8-21(9-13-23)31-26(34)24(32-25(33)16-30-29-15-14-28)18-35-17-19-4-2-1-3-5-19/h1-15,24,28,30H,16-18H2,(H,31,34)(H,32,33)/p+1/b28-14?,29-15-/t24-/m0/s1.
What are the key properties of [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium?
[(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium has a molecular weight of 492.53 g/mol, XLogP of 1.66, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[[2-[[(2S)-1-[4-(4-fluorophenoxy)anilino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]hydrazinylidene]ethylidene]azanium is sourced from PubChem (CID 143979254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).