tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate

C30H35FN2O5 — CID 11713374

IUPACtert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Cc2ccc(F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H35FN2O5/c1-30(2,3)38-29(35)32-16-17-33(28(34)19-22-10-13-25(31)14-11-22)20-24-12-15-26(27(18-24)36-4)37-21-23-8-6-5-7-9-23/h5-15,18H,16-17,19-21H2,1-4H3,(H,32,35)
InChIKeyFPQMCCJPUJOZSF-UHFFFAOYSA-N
MW522.62 g/mol
LogP5.51
Rot. Bonds11

About tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate (PubChem CID 11713374) has the molecular formula C30H35FN2O5 and a molecular weight of 522.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
PubChem CID11713374
Molecular FormulaC30H35FN2O5
Molecular Weight522.62 g/mol
Exact Mass522.25
IUPAC Nametert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Cc2ccc(F)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H35FN2O5/c1-30(2,3)38-29(35)32-16-17-33(28(34)19-22-10-13-25(31)14-11-22)20-24-12-15-26(27(18-24)36-4)37-21-23-8-6-5-7-9-23/h5-15,18H,16-17,19-21H2,1-4H3,(H,32,35)
InChIKeyFPQMCCJPUJOZSF-UHFFFAOYSA-N
XLogP5.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
CID 71175721
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
N-(furan-2-ylmethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylacetamide
CID 42704323
3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880427
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497
1,3-dibutyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 42705085
1-(2-aminoethyl)-3-benzyl-1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]urea
CID 71175731
benzyl N-(2-aminoethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]carbamate
CID 71214789
tert-butyl N-[2-[[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-3-phenylmethoxypyran-2-carbonyl]-[(4-fluorophenyl)methyl]amino]ethyl]carbamate
CID 87714235
N-[2-[(4-chlorophenyl)carbamothioylamino]ethyl]-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpropanamide
CID 86601022

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate (CID 11713374) is tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate is COc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)Cc2ccc(F)cc2)ccc1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate?
The InChIKey is FPQMCCJPUJOZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5/c1-30(2,3)38-29(35)32-16-17-33(28(34)19-22-10-13-25(31)14-11-22)20-24-12-15-26(27(18-24)36-4)37-21-23-8-6-5-7-9-23/h5-15,18H,16-17,19-21H2,1-4H3,(H,32,35).
What are the key properties of tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate has a molecular weight of 522.62 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 11713374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).