ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate

C28H31ClN2O2 — CID 71025280

IUPACethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(N(C)Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-3-33-28(32)22-10-14-26(15-11-22)31-18-16-25(17-19-31)30(2)20-23-6-4-5-7-27(23)21-8-12-24(29)13-9-21/h4-15,25H,3,16-20H2,1-2H3
InChIKeyKSBVKGMPQWUFJD-UHFFFAOYSA-N
MW463.02 g/mol
LogP6.28
Rot. Bonds7

About ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate

ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate (PubChem CID 71025280) has the molecular formula C28H31ClN2O2 and a molecular weight of 463.02 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate
PubChem CID71025280
Molecular FormulaC28H31ClN2O2
Molecular Weight463.02 g/mol
Exact Mass462.21
IUPAC Nameethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(N(C)Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C28H31ClN2O2/c1-3-33-28(32)22-10-14-26(15-11-22)31-18-16-25(17-19-31)30(2)20-23-6-4-5-7-27(23)21-8-12-24(29)13-9-21/h4-15,25H,3,16-20H2,1-2H3
InChIKeyKSBVKGMPQWUFJD-UHFFFAOYSA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.02
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[4-[(R)-amino-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoate;hydrochloride
CID 86661881
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]-isocyanomethyl]piperidin-1-yl]benzoate
CID 58080141
4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-(dimethylamino)methyl]piperidin-1-yl]benzoate
CID 131732793
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
ethyl 4-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
ethyl 4-(4-methylsulfonyloxypiperidin-1-yl)benzoate
CID 86662015
1-[[2-(4-chlorophenyl)phenyl]methyl]-4-(4-methylphenyl)piperazine
CID 130244404
ethyl 4-[2-methyl-5-(N-(4-morpholin-4-ylbenzoyl)anilino)phenyl]benzoate
CID 69115811
ethyl 4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 141462243
ethyl 2-[[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198469
ethyl 4-[3-benzoyl-2-(4-chlorophenyl)-4,5-dihydroxypyrrol-1-yl]benzoate
CID 90839503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate (CID 71025280) is ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(N(C)Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate?
The InChIKey is KSBVKGMPQWUFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O2/c1-3-33-28(32)22-10-14-26(15-11-22)31-18-16-25(17-19-31)30(2)20-23-6-4-5-7-27(23)21-8-12-24(29)13-9-21/h4-15,25H,3,16-20H2,1-2H3.
What are the key properties of ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate?
ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate has a molecular weight of 463.02 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl-methylamino]piperidin-1-yl]benzoate is sourced from PubChem (CID 71025280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).