ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate

C28H32N4O5 — CID 46371777

IUPACethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cccc(OC)c3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C28H32N4O5/c1-4-37-27(33)20-11-12-26(25(17-20)30-28(34)29-21-7-5-9-23(18-21)35-2)32-15-13-31(14-16-32)22-8-6-10-24(19-22)36-3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,34)
InChIKeyXYFKLRHYOPMOGY-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.85
Rot. Bonds8

About ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate

ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate (PubChem CID 46371777) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
PubChem CID46371777
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Nameethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cccc(OC)c3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIInChI=1S/C28H32N4O5/c1-4-37-27(33)20-11-12-26(25(17-20)30-28(34)29-21-7-5-9-23(18-21)35-2)32-15-13-31(14-16-32)22-8-6-10-24(19-22)36-3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,34)
InChIKeyXYFKLRHYOPMOGY-UHFFFAOYSA-N
XLogP4.85
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[(2,4-dimethoxyphenyl)carbamoylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 46371760
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15994461
ethyl 3-[(4-methoxy-2-methylphenyl)carbamoylamino]benzoate
CID 46860218
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate
CID 46371735
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
1-(3-methoxyphenyl)-3-(2-morpholin-4-ylphenyl)urea
CID 108869153
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
1-(3-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 48740743
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
ethyl N-[(3-methoxyphenyl)carbamoyl]carbamate
CID 13221153

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate?
The IUPAC name of ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate (CID 46371777) is ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCN(c3cccc(OC)c3)CC2)c(NC(=O)Nc2cccc(OC)c2)c1.
What is the InChIKey of ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate?
The InChIKey is XYFKLRHYOPMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-4-37-27(33)20-11-12-26(25(17-20)30-28(34)29-21-7-5-9-23(18-21)35-2)32-15-13-31(14-16-32)22-8-6-10-24(19-22)36-3/h5-12,17-19H,4,13-16H2,1-3H3,(H2,29,30,34).
What are the key properties of ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate?
ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate has a molecular weight of 504.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 46371777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).