ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate

C28H32N4O3 — CID 15992751

IUPACethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H32N4O3/c1-4-35-27(33)22-12-13-25(24(19-22)30-28(34)29-23-8-6-5-7-9-23)31-14-16-32(17-15-31)26-18-20(2)10-11-21(26)3/h5-13,18-19H,4,14-17H2,1-3H3,(H2,29,30,34)
InChIKeyVNOPTPNLMFNIES-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.45
Rot. Bonds6

About ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate

ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate (PubChem CID 15992751) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
PubChem CID15992751
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nameethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C28H32N4O3/c1-4-35-27(33)22-12-13-25(24(19-22)30-28(34)29-23-8-6-5-7-9-23)31-14-16-32(17-15-31)26-18-20(2)10-11-21(26)3/h5-13,18-19H,4,14-17H2,1-3H3,(H2,29,30,34)
InChIKeyVNOPTPNLMFNIES-UHFFFAOYSA-N
XLogP5.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15994461
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[(4-ethylphenyl)carbamoylamino]benzoate
CID 46371735
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
CID 46371777
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-[(2-methylbenzoyl)amino]benzoic acid
CID 46285303
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
ethyl 4-(4-ethylpiperazin-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 17047082
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
4-(4-benzhydrylpiperidin-1-yl)-3-(phenylcarbamoylamino)benzamide
CID 11420741
4-methyl-3-(phenylcarbamoylamino)benzamide
CID 110472244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate (CID 15992751) is ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate is CCOC(=O)c1ccc(N2CCN(c3cc(C)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The InChIKey is VNOPTPNLMFNIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-35-27(33)22-12-13-25(24(19-22)30-28(34)29-23-8-6-5-7-9-23)31-14-16-32(17-15-31)26-18-20(2)10-11-21(26)3/h5-13,18-19H,4,14-17H2,1-3H3,(H2,29,30,34).
What are the key properties of ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate has a molecular weight of 472.59 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 15992751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).