ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate

C20H22ClN3O3 — CID 72880313

IUPACethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)N2CCNC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-2-27-19(25)16-12-15(8-9-17(16)21)23-20(26)24-11-10-22-18(13-24)14-6-4-3-5-7-14/h3-9,12,18,22H,2,10-11,13H2,1H3,(H,23,26)
InChIKeyACNCILCEJWTWCX-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate

ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 72880313) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
PubChem CID72880313
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Nameethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)N2CCNC(c3ccccc3)C2)ccc1Cl
InChIInChI=1S/C20H22ClN3O3/c1-2-27-19(25)16-12-15(8-9-17(16)21)23-20(26)24-11-10-22-18(13-24)14-6-4-3-5-7-14/h3-9,12,18,22H,2,10-11,13H2,1H3,(H,23,26)
InChIKeyACNCILCEJWTWCX-UHFFFAOYSA-N
XLogP3.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate (CID 72880313) is ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate is CCOC(=O)c1cc(NC(=O)N2CCNC(c3ccccc3)C2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is ACNCILCEJWTWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-27-19(25)16-12-15(8-9-17(16)21)23-20(26)24-11-10-22-18(13-24)14-6-4-3-5-7-14/h3-9,12,18,22H,2,10-11,13H2,1H3,(H,23,26).
What are the key properties of ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate?
ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(3-phenylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 72880313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).