methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate

C21H24ClN3O3 — CID 52636806

IUPACmethyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-3-24-9-11-25(12-10-24)19-8-7-17(22)14-18(19)23-20(26)15-5-4-6-16(13-15)21(27)28-2/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyJBPFJUPWGPPRFD-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate

methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate (PubChem CID 52636806) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
PubChem CID52636806
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Namemethyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate
SMILESCCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C21H24ClN3O3/c1-3-24-9-11-25(12-10-24)19-8-7-17(22)14-18(19)23-20(26)15-5-4-6-16(13-15)21(27)28-2/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26)
InChIKeyJBPFJUPWGPPRFD-UHFFFAOYSA-N
XLogP3.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(2,6-dimethoxybenzoyl)amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 7329217
methyl 4-(4-ethylpiperazin-1-yl)-3-[(4-nitrobenzoyl)amino]benzoate
CID 7328854
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974
2-bromo-N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-5-methoxybenzamide
CID 30862093
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide
CID 7491964
N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-iodobenzamide
CID 18190160
methyl 3-(1-benzofuran-2-carbonylamino)-4-(4-ethylpiperazin-1-yl)benzoate
CID 7328887
methyl 3-[(3-iodobenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457104
3-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)benzamide
CID 5096755
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-naphthalen-1-ylacetamide
CID 7535492
1-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-hydroxyethyl)urea
CID 110894304
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate (CID 52636806) is methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate is CCN1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
The InChIKey is JBPFJUPWGPPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-3-24-9-11-25(12-10-24)19-8-7-17(22)14-18(19)23-20(26)15-5-4-6-16(13-15)21(27)28-2/h4-8,13-14H,3,9-12H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate?
methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate has a molecular weight of 401.89 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 52636806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).