N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide

C42H53ClF2N8O4 — CID 123335258

IUPACN-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide
SMILESCC(C)C(C(C)OCCCNCl)n1ccn(-c2ccc(N3CCN(c4ccc(OCC5COC(C/N=C/N=C/N)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H53ClF2N8O4/c1-30(2)40(31(3)55-22-4-15-49-43)53-21-20-52(41(53)54)36-8-6-34(7-9-36)50-16-18-51(19-17-50)35-10-12-37(13-11-35)56-25-32-24-42(57-26-32,27-47-29-48-28-46)38-14-5-33(44)23-39(38)45/h5-14,20-21,23,28-32,40,49H,4,15-19,22,24-27H2,1-3H3,(H2,46,47,48)
InChIKeyIYMYTEXDIAEUDA-UHFFFAOYSA-N
MW807.39 g/mol
LogP6.31
Rot. Bonds18

About N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide

N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide (PubChem CID 123335258) has the molecular formula C42H53ClF2N8O4 and a molecular weight of 807.39 g/mol. Its IUPAC name is N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide.

Molecular Properties

Compound NameN-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide
PubChem CID123335258
Molecular FormulaC42H53ClF2N8O4
Molecular Weight807.39 g/mol
Exact Mass806.38
IUPAC NameN-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide
SMILESCC(C)C(C(C)OCCCNCl)n1ccn(-c2ccc(N3CCN(c4ccc(OCC5COC(C/N=C/N=C/N)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C42H53ClF2N8O4/c1-30(2)40(31(3)55-22-4-15-49-43)53-21-20-52(41(53)54)36-8-6-34(7-9-36)50-16-18-51(19-17-50)35-10-12-37(13-11-35)56-25-32-24-42(57-26-32,27-47-29-48-28-46)38-14-5-33(44)23-39(38)45/h5-14,20-21,23,28-32,40,49H,4,15-19,22,24-27H2,1-3H3,(H2,46,47,48)
InChIKeyIYMYTEXDIAEUDA-UHFFFAOYSA-N
XLogP6.31
TPSA123.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.39
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide?
The IUPAC name of N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide (CID 123335258) is N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide.
What is the SMILES notation for N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide?
The canonical SMILES for N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide is CC(C)C(C(C)OCCCNCl)n1ccn(-c2ccc(N3CCN(c4ccc(OCC5COC(C/N=C/N=C/N)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O.
What is the InChIKey of N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide?
The InChIKey is IYMYTEXDIAEUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClF2N8O4/c1-30(2)40(31(3)55-22-4-15-49-43)53-21-20-52(41(53)54)36-8-6-34(7-9-36)50-16-18-51(19-17-50)35-10-12-37(13-11-35)56-25-32-24-42(57-26-32,27-47-29-48-28-46)38-14-5-33(44)23-39(38)45/h5-14,20-21,23,28-32,40,49H,4,15-19,22,24-27H2,1-3H3,(H2,46,47,48).
What are the key properties of N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide?
N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide has a molecular weight of 807.39 g/mol, XLogP of 6.31, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-N'-[[4-[[4-[4-[4-[3-[2-[3-(chloroamino)propoxy]-4-methylpentan-3-yl]-2-oxoimidazol-1-yl]phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-difluorophenyl)oxolan-2-yl]methyl]methanimidamide is sourced from PubChem (CID 123335258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).