N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide

C38H35FN4O4 — CID 23283273

IUPACN-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(F)cc3)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H35FN4O4/c1-2-46-34-23-30(17-22-33(34)47-25-27-11-7-4-8-12-27)35(38(45)41-24-26-9-5-3-6-10-26)42-32-20-15-28(16-21-32)36(40)43-37(44)29-13-18-31(39)19-14-29/h3-23,35,42H,2,24-25H2,1H3,(H,41,45)(H2,40,43,44)
InChIKeyYPUCBWNPZVXEGA-UHFFFAOYSA-N
MW630.72 g/mol
LogP6.82
Rot. Bonds13

About N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide

N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide (PubChem CID 23283273) has the molecular formula C38H35FN4O4 and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide
PubChem CID23283273
Molecular FormulaC38H35FN4O4
Molecular Weight630.72 g/mol
Exact Mass630.26
IUPAC NameN-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide
SMILESCCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(F)cc3)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C38H35FN4O4/c1-2-46-34-23-30(17-22-33(34)47-25-27-11-7-4-8-12-27)35(38(45)41-24-26-9-5-3-6-10-26)42-32-20-15-28(16-21-32)36(40)43-37(44)29-13-18-31(39)19-14-29/h3-23,35,42H,2,24-25H2,1H3,(H,41,45)(H2,40,43,44)
InChIKeyYPUCBWNPZVXEGA-UHFFFAOYSA-N
XLogP6.82
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide?
The IUPAC name of N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide (CID 23283273) is N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide?
The canonical SMILES for N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide is CCOc1cc(C(Nc2ccc(/C(N)=N/C(=O)c3ccc(F)cc3)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide?
The InChIKey is YPUCBWNPZVXEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O4/c1-2-46-34-23-30(17-22-33(34)47-25-27-11-7-4-8-12-27)35(38(45)41-24-26-9-5-3-6-10-26)42-32-20-15-28(16-21-32)36(40)43-37(44)29-13-18-31(39)19-14-29/h3-23,35,42H,2,24-25H2,1H3,(H,41,45)(H2,40,43,44).
What are the key properties of N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide?
N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide has a molecular weight of 630.72 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[4-[[2-(benzylamino)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxoethyl]amino]phenyl]methylidene]-4-fluorobenzamide is sourced from PubChem (CID 23283273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).