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

C29H33FN2O5 — CID 90687715

IUPAC2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
SMILESCOc1cc(CN(CCOC(=O)NC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-29(2,3)31-28(34)36-17-16-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)37-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34)
InChIKeyBOZCPJPPDNELPN-UHFFFAOYSA-N
MW508.59 g/mol
LogP5.58
Rot. Bonds10

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

2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate (PubChem CID 90687715) has the molecular formula C29H33FN2O5 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
PubChem CID90687715
Molecular FormulaC29H33FN2O5
Molecular Weight508.59 g/mol
Exact Mass508.24
IUPAC Name2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate
SMILESCOc1cc(CN(CCOC(=O)NC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F
InChIInChI=1S/C29H33FN2O5/c1-29(2,3)31-28(34)36-17-16-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)37-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34)
InChIKeyBOZCPJPPDNELPN-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

tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl N-tert-butylcarbamate
CID 90828536
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide
CID 59799983
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]amino]ethyl]carbamate
CID 11713374
N-(2-aminoethyl)-N-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69314927
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
N-(2-aminoethyl)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 143211578
N-carbamothioyl-4-[(2-fluorophenyl)methoxy]-3-methoxybenzamide
CID 132591186
tert-butyl N-[2-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-fluorophenyl)carbamoyl]amino]ethyl]carbamate
CID 71175721
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
1-(2-aminoethyl)-3-(2-chlorophenyl)-1-[[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]methyl]urea
CID 69402645

Frequently Asked Questions

What is the IUPAC name of 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate (CID 90687715) is 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate is COc1cc(CN(CCOC(=O)NC(C)(C)C)C(=O)c2ccccc2)ccc1OCc1ccccc1F.
What is the InChIKey of 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate?
The InChIKey is BOZCPJPPDNELPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O5/c1-29(2,3)31-28(34)36-17-16-32(27(33)22-10-6-5-7-11-22)19-21-14-15-25(26(18-21)35-4)37-20-23-12-8-9-13-24(23)30/h5-15,18H,16-17,19-20H2,1-4H3,(H,31,34).
What are the key properties of 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate?
2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate 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 2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 90687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).