ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate

C19H20Cl2N4O3 — CID 3363290

IUPACethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-3-5-14(6-4-13)23-19(27)25-9-7-24(8-10-25)17-15(20)11-22-12-16(17)21/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyDBOOWGMEHJDVCV-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.92
Rot. Bonds4

About ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 3363290) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID3363290
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Nameethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-3-5-14(6-4-13)23-19(27)25-9-7-24(8-10-25)17-15(20)11-22-12-16(17)21/h3-6,11-12H,2,7-10H2,1H3,(H,23,27)
InChIKeyDBOOWGMEHJDVCV-UHFFFAOYSA-N
XLogP3.92
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichloro-4-pyridinyl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 23852476
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
tert-butyl 4-[(4-ethoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 46743132
4-(3,5-dichloro-4-pyridinyl)-N-(3-fluoro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 118326998
methyl 4-[[4-(2,6-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 113111851
ethyl 6-[4-[(4-methoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 51128296
4-(3,5-dichloro-4-pyridinyl)-N-(2,4-dimethylphenyl)piperazine-1-carboxamide
CID 23827340

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate (CID 3363290) is ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(c3c(Cl)cncc3Cl)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is DBOOWGMEHJDVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-2-28-18(26)13-3-5-14(6-4-13)23-19(27)25-9-7-24(8-10-25)17-15(20)11-22-12-16(17)21/h3-6,11-12H,2,7-10H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 423.30 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 3363290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).