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

C29H33FN2O5 — CID 59799969

IUPACtert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-29(2,3)37-28(34)31-16-17-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)36-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34)
InChIKeyMYKQIJLJZCRVOT-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.58
Rot. Bonds10

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

tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate (PubChem CID 59799969) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
PubChem CID59799969
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Nametert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
SMILESCOc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-29(2,3)37-28(34)31-16-17-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)36-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34)
InChIKeyMYKQIJLJZCRVOT-UHFFFAOYSA-N
XLogP5.58
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
CID 90687715
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
CID 71175721
tert-butyl N-[3-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-3-oxopropyl]carbamate
CID 9226000
tert-butyl N-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]ethyl]carbamate
CID 59596853
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl N-tert-butylcarbamate
CID 90828536
3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881442
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 17059187
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69314927
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
CID 59799983
tert-butyl N-[2-[(2-fluorophenyl)methyl-methylsulfonylamino]ethyl]carbamate
CID 113066925

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate (CID 59799969) is tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate is COc1cc(CN(CCNC(=O)OC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F.
What is the InChIKey of tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate?
The InChIKey is MYKQIJLJZCRVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-29(2,3)37-28(34)31-16-17-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)36-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate has a molecular weight of 508.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 59799969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).