(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide

C27H28FN3O5 — CID 41009890

IUPAC(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5/c1-3-34-25-15-21(11-14-24(25)36-17-20-9-12-22(28)13-10-20)16-29-31-27(33)19(2)30-26(32)18-35-23-7-5-4-6-8-23/h4-16,19H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/b29-16-/t19-/m1/s1
InChIKeyYSXKIVRXXLCPNL-FHLIKIBJSA-N
MW493.54 g/mol
LogP3.84
Rot. Bonds12

About (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide

(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide (PubChem CID 41009890) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
PubChem CID41009890
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C27H28FN3O5/c1-3-34-25-15-21(11-14-24(25)36-17-20-9-12-22(28)13-10-20)16-29-31-27(33)19(2)30-26(32)18-35-23-7-5-4-6-8-23/h4-16,19H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/b29-16-/t19-/m1/s1
InChIKeyYSXKIVRXXLCPNL-FHLIKIBJSA-N
XLogP3.84
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
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

N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide
CID 3963047
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 3430151
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659154
(4R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(4-ethoxyphenyl)-4-hydroxybutanamide
CID 96873720
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 45054791
N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 4575722
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6872882
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The IUPAC name of (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide (CID 41009890) is (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide.
What is the SMILES notation for (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The canonical SMILES for (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide is CCOc1cc(/C=N\NC(=O)[C@@H](C)NC(=O)COc2ccccc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
The InChIKey is YSXKIVRXXLCPNL-FHLIKIBJSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-3-34-25-15-21(11-14-24(25)36-17-20-9-12-22(28)13-10-20)16-29-31-27(33)19(2)30-26(32)18-35-23-7-5-4-6-8-23/h4-16,19H,3,17-18H2,1-2H3,(H,30,32)(H,31,33)/b29-16-/t19-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide?
(2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide has a molecular weight of 493.54 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2-phenoxyacetyl)amino]propanamide is sourced from PubChem (CID 41009890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).