[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone

C21H39N3O — CID 176796863

IUPAC[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
SMILESCC(C)C1CCC(N2CCN(C(=O)C3CN(C(C)C)C3)C[C@H]2C)CC1
InChIInChI=1S/C21H39N3O/c1-15(2)18-6-8-20(9-7-18)24-11-10-22(12-17(24)5)21(25)19-13-23(14-19)16(3)4/h15-20H,6-14H2,1-5H3/t17-,18?,20?/m1/s1
InChIKeyJCSSNEJMIJZNJM-PGYGNJIDSA-N
MW349.56 g/mol
LogP3.07
Rot. Bonds4

About [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone

[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone (PubChem CID 176796863) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
PubChem CID176796863
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
SMILESCC(C)C1CCC(N2CCN(C(=O)C3CN(C(C)C)C3)C[C@H]2C)CC1
InChIInChI=1S/C21H39N3O/c1-15(2)18-6-8-20(9-7-18)24-11-10-22(12-17(24)5)21(25)19-13-23(14-19)16(3)4/h15-20H,6-14H2,1-5H3/t17-,18?,20?/m1/s1
InChIKeyJCSSNEJMIJZNJM-PGYGNJIDSA-N
XLogP3.07
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796970
[(3R)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 176796835
(2S)-2-methyl-4-propan-2-yl-1-(4-propan-2-ylcyclohexyl)piperazine
CID 176797151
[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-[(3S)-1-propan-2-ylpyrrolidin-3-yl]methanone
CID 176796823
2-[(2R)-1-(4-methylcyclohexyl)-4-(1-propan-2-ylazetidine-3-carbonyl)piperazin-2-yl]acetonitrile
CID 177134664
[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 176796856
(2R)-2-methyl-4-(3-methylcyclobutyl)-1-(4-propan-2-ylcyclohexyl)piperazine
CID 177134539
(1-propan-2-ylpiperidin-4-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 168752402
(1-propan-2-ylpiperidin-4-yl)-[(3S)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 168752483
[(3R)-4,4-dimethyl-1-propan-2-ylpyrrolidin-3-yl]-[4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]methanone
CID 176796888
(4-ethylpiperidin-1-yl)-(1-propan-2-ylazetidin-3-yl)methanone
CID 171093987
(2R)-2-methyl-4-propan-2-yl-1-(1-propan-2-ylpiperidin-4-yl)piperazine
CID 169054191

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The IUPAC name of [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone (CID 176796863) is [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone.
What is the SMILES notation for [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The canonical SMILES for [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone is CC(C)C1CCC(N2CCN(C(=O)C3CN(C(C)C)C3)C[C@H]2C)CC1.
What is the InChIKey of [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The InChIKey is JCSSNEJMIJZNJM-PGYGNJIDSA-N. The full InChI is InChI=1S/C21H39N3O/c1-15(2)18-6-8-20(9-7-18)24-11-10-22(12-17(24)5)21(25)19-13-23(14-19)16(3)4/h15-20H,6-14H2,1-5H3/t17-,18?,20?/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
[(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone has a molecular weight of 349.56 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone is sourced from PubChem (CID 176796863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).