ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate

C27H29ClN4O3 — CID 15994461

IUPACethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C27H29ClN4O3/c1-3-35-26(33)20-10-12-24(23(17-20)30-27(34)29-22-7-5-4-6-8-22)31-13-15-32(16-14-31)25-18-21(28)11-9-19(25)2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,34)
InChIKeyORAZXBWBHUTHIG-UHFFFAOYSA-N
MW493.01 g/mol
LogP5.80
Rot. Bonds6

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

ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate (PubChem CID 15994461) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
PubChem CID15994461
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Nameethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C27H29ClN4O3/c1-3-35-26(33)20-10-12-24(23(17-20)30-27(34)29-22-7-5-4-6-8-22)31-13-15-32(16-14-31)25-18-21(28)11-9-19(25)2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,34)
InChIKeyORAZXBWBHUTHIG-UHFFFAOYSA-N
XLogP5.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 55.80
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-[(4-ethylphenyl)carbamoylamino]benzoate
CID 46371735
ethyl 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate
CID 15992751
ethyl 3-[(3-methoxyphenyl)carbamoylamino]-4-[4-(3-methoxyphenyl)piperazin-1-yl]benzoate
CID 46371777
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
4-[[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 8591306
2-[(5-ethoxycarbonyl-2-morpholin-4-ylphenyl)carbamoyl]benzoic acid
CID 2811007
N-[3-[(5-chloro-2-methylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326455
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
N-(5-chloro-2-piperidin-1-ylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 17459535
ethyl 4-(4-benzylpiperazin-1-yl)-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 17334084
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N,N-diphenylacetamide
CID 4120374
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The IUPAC name of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate (CID 15994461) is ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate is CCOC(=O)c1ccc(N2CCN(c3cc(Cl)ccc3C)CC2)c(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
The InChIKey is ORAZXBWBHUTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/c1-3-35-26(33)20-10-12-24(23(17-20)30-27(34)29-22-7-5-4-6-8-22)31-13-15-32(16-14-31)25-18-21(28)11-9-19(25)2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,29,30,34).
What are the key properties of ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate?
ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate has a molecular weight of 493.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 15994461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).