methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate

C21H27N3O3 — CID 19391665

IUPACmethyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H27N3O3/c1-27-21(26)17-6-4-16(5-7-17)20(25)23-18-10-12-24(13-11-18)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-13H2,1H3,(H,23,25)
InChIKeyPVOOZDMSHMHDQK-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.62
Rot. Bonds4

About methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate

methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 19391665) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID19391665
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C21H27N3O3/c1-27-21(26)17-6-4-16(5-7-17)20(25)23-18-10-12-24(13-11-18)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-13H2,1H3,(H,23,25)
InChIKeyPVOOZDMSHMHDQK-UHFFFAOYSA-N
XLogP2.62
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391688
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
(3S,4R)-N-[1-(4-cyanophenyl)piperidin-4-yl]-4-phenylpyrrolidine-3-carboxamide
CID 156839415
N-[1-(4-cyanophenyl)piperidin-4-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 86868702
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
CID 111337334
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
1-(6-cyano-3-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 163347938
1-(5-cyano-2-pyridinyl)-N-cyclopropylpiperidine-4-carboxamide
CID 47137770
N-[1-(4-cyanophenyl)piperidin-4-yl]-2-(3-hydroxy-2,2-dimethylcyclobutyl)acetamide
CID 155957365
2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 86885877
1-(5-cyano-2-pyridinyl)-N-[4-(methylamino)cyclohexyl]piperidine-4-carboxamide
CID 166298734

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate (CID 19391665) is methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)NC2CCN(c3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is PVOOZDMSHMHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-21(26)17-6-4-16(5-7-17)20(25)23-18-10-12-24(13-11-18)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-13H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate?
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).