ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate

C22H33N3O3 — CID 95713864

IUPACethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(C(=O)Cc3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C22H33N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)20-6-5-9-25(16-20)21(26)15-19-8-7-17(2)18(3)14-19/h7-8,14,20H,4-6,9-13,15-16H2,1-3H3/t20-/m0/s1
InChIKeyILTPSIUVHKNSCX-FQEVSTJZSA-N
MW387.52 g/mol
LogP2.61
Rot. Bonds4

About ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 95713864) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID95713864
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nameethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@H]2CCCN(C(=O)Cc3ccc(C)c(C)c3)C2)CC1
InChIInChI=1S/C22H33N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)20-6-5-9-25(16-20)21(26)15-19-8-7-17(2)18(3)14-19/h7-8,14,20H,4-6,9-13,15-16H2,1-3H3/t20-/m0/s1
InChIKeyILTPSIUVHKNSCX-FQEVSTJZSA-N
XLogP2.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
ethyl 4-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45206671
ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 45185738
ethyl 4-[(3R)-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 25384108
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
ethyl 4-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42286032
ethyl 4-[(3S)-1-[2-(tetrazol-1-yl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 31005006
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate (CID 95713864) is ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@H]2CCCN(C(=O)Cc3ccc(C)c(C)c3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is ILTPSIUVHKNSCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-28-22(27)24-12-10-23(11-13-24)20-6-5-9-25(16-20)21(26)15-19-8-7-17(2)18(3)14-19/h7-8,14,20H,4-6,9-13,15-16H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-[2-(3,4-dimethylphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 95713864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).