[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone

C22H41N3O2 — CID 176796970

IUPAC[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
SMILESCOC[C@@H]1CN(C(=O)C2CN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1
InChIInChI=1S/C22H41N3O2/c1-16(2)18-6-8-20(9-7-18)25-11-10-23(14-21(25)15-27-5)22(26)19-12-24(13-19)17(3)4/h16-21H,6-15H2,1-5H3/t18?,20?,21-/m0/s1
InChIKeyXGLWVZOZNYBCFR-MNLRITNHSA-N
MW379.59 g/mol
LogP2.70
Rot. Bonds6

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

[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone (PubChem CID 176796970) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
PubChem CID176796970
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Name[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
SMILESCOC[C@@H]1CN(C(=O)C2CN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1
InChIInChI=1S/C22H41N3O2/c1-16(2)18-6-8-20(9-7-18)25-11-10-23(14-21(25)15-27-5)22(26)19-12-24(13-19)17(3)4/h16-21H,6-15H2,1-5H3/t18?,20?,21-/m0/s1
InChIKeyXGLWVZOZNYBCFR-MNLRITNHSA-N
XLogP2.70
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The IUPAC name of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone (CID 176796970) is [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone.
What is the SMILES notation for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The canonical SMILES for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone is COC[C@@H]1CN(C(=O)C2CN(C(C)C)C2)CCN1C1CCC(C(C)C)CC1.
What is the InChIKey of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
The InChIKey is XGLWVZOZNYBCFR-MNLRITNHSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-16(2)18-6-8-20(9-7-18)25-11-10-23(14-21(25)15-27-5)22(26)19-12-24(13-19)17(3)4/h16-21H,6-15H2,1-5H3/t18?,20?,21-/m0/s1.
What are the key properties of [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone?
[(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone has a molecular weight of 379.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methoxymethyl)-4-(4-propan-2-ylcyclohexyl)piperazin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone is sourced from PubChem (CID 176796970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).