ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate

C28H31FN4O5 — CID 46371760

IUPACethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C28H31FN4O5/c1-4-38-27(34)19-5-12-25(33-15-13-32(14-16-33)21-8-6-20(29)7-9-21)24(17-19)31-28(35)30-23-11-10-22(36-2)18-26(23)37-3/h5-12,17-18H,4,13-16H2,1-3H3,(H2,30,31,35)
InChIKeySKFIPLUVZWAYJH-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.99
Rot. Bonds8

About ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate

ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (PubChem CID 46371760) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
PubChem CID46371760
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Nameethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2ccc(OC)cc2OC)c1
InChIInChI=1S/C28H31FN4O5/c1-4-38-27(34)19-5-12-25(33-15-13-32(14-16-33)21-8-6-20(29)7-9-21)24(17-19)31-28(35)30-23-11-10-22(36-2)18-26(23)37-3/h5-12,17-18H,4,13-16H2,1-3H3,(H2,30,31,35)
InChIKeySKFIPLUVZWAYJH-UHFFFAOYSA-N
XLogP4.99
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
CID 46371777
N-(2,4-dimethoxyphenyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanamide
CID 4026039
N-(2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 2832276
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
4-fluoro-N-(5-methoxy-2-morpholin-4-ylphenyl)benzamide
CID 6473304
1-(2,4-dimethoxyphenyl)-3-[4-(4-hexanoylpiperazin-1-yl)phenyl]urea
CID 3537073
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838850
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
propyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129451354
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
diethyl 4-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256072

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate (CID 46371760) is ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NC(=O)Nc2ccc(OC)cc2OC)c1.
What is the InChIKey of ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
The InChIKey is SKFIPLUVZWAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-4-38-27(34)19-5-12-25(33-15-13-32(14-16-33)21-8-6-20(29)7-9-21)24(17-19)31-28(35)30-23-11-10-22(36-2)18-26(23)37-3/h5-12,17-18H,4,13-16H2,1-3H3,(H2,30,31,35).
What are the key properties of ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate?
ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate has a molecular weight of 522.58 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 46371760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).