ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate

C26H28ClN3O2 — CID 89474506

IUPACethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C26H28ClN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3
InChIKeyRISBHHFCKGYDCM-UHFFFAOYSA-N
MW449.98 g/mol
LogP4.82
Rot. Bonds7

About ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate

ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate (PubChem CID 89474506) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
PubChem CID89474506
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Nameethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C26H28ClN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3
InChIKeyRISBHHFCKGYDCM-UHFFFAOYSA-N
XLogP4.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate (CID 89474506) is ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
The InChIKey is RISBHHFCKGYDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-2-32-26(31)22-11-12-28-24(18-22)19-29-13-15-30(16-14-29)25(20-7-4-3-5-8-20)21-9-6-10-23(27)17-21/h3-12,17-18,25H,2,13-16,19H2,1H3.
What are the key properties of ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate?
ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 89474506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).