ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate

C26H35FN4O4 — CID 10184682

IUPACethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(F)cc(OCc3ccc(N(C)C(=O)N(CC)CC)cc3)c2)CC1
InChIInChI=1S/C26H35FN4O4/c1-5-29(6-2)25(32)28(4)22-10-8-20(9-11-22)19-35-24-17-21(27)16-23(18-24)30-12-14-31(15-13-30)26(33)34-7-3/h8-11,16-18H,5-7,12-15,19H2,1-4H3
InChIKeyQXLGQRUXSRSRFM-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.58
Rot. Bonds8

About ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate

ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate (PubChem CID 10184682) has the molecular formula C26H35FN4O4 and a molecular weight of 486.59 g/mol. Its IUPAC name is ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate
PubChem CID10184682
Molecular FormulaC26H35FN4O4
Molecular Weight486.59 g/mol
Exact Mass486.26
IUPAC Nameethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(F)cc(OCc3ccc(N(C)C(=O)N(CC)CC)cc3)c2)CC1
InChIInChI=1S/C26H35FN4O4/c1-5-29(6-2)25(32)28(4)22-10-8-20(9-11-22)19-35-24-17-21(27)16-23(18-24)30-12-14-31(15-13-30)26(33)34-7-3/h8-11,16-18H,5-7,12-15,19H2,1-4H3
InChIKeyQXLGQRUXSRSRFM-UHFFFAOYSA-N
XLogP4.58
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate (CID 10184682) is ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(F)cc(OCc3ccc(N(C)C(=O)N(CC)CC)cc3)c2)CC1.
What is the InChIKey of ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is QXLGQRUXSRSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O4/c1-5-29(6-2)25(32)28(4)22-10-8-20(9-11-22)19-35-24-17-21(27)16-23(18-24)30-12-14-31(15-13-30)26(33)34-7-3/h8-11,16-18H,5-7,12-15,19H2,1-4H3.
What are the key properties of ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate?
ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 486.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[4-[diethylcarbamoyl(methyl)amino]phenyl]methoxy]-5-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 10184682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).