methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

C22H29N3O3 — CID 54402631

IUPACmethyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(=O)N2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H29N3O3/c1-24(20-9-7-19(8-10-20)21(26)28-2)22(27)25-13-11-18(12-14-25)17-5-3-16(15-23)4-6-17/h3-6,18-20H,7-14H2,1-2H3
InChIKeyVOMYBGBBZOCQNN-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.52
Rot. Bonds3

About methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate

methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (PubChem CID 54402631) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
PubChem CID54402631
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C)C(=O)N2CCC(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H29N3O3/c1-24(20-9-7-19(8-10-20)21(26)28-2)22(27)25-13-11-18(12-14-25)17-5-3-16(15-23)4-6-17/h3-6,18-20H,7-14H2,1-2H3
InChIKeyVOMYBGBBZOCQNN-UHFFFAOYSA-N
XLogP3.52
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate (CID 54402631) is methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C)C(=O)N2CCC(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
The InChIKey is VOMYBGBBZOCQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(20-9-7-19(8-10-20)21(26)28-2)22(27)25-13-11-18(12-14-25)17-5-3-16(15-23)4-6-17/h3-6,18-20H,7-14H2,1-2H3.
What are the key properties of methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate?
methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-cyanophenyl)piperidine-1-carbonyl]-methylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 54402631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).