2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol

C25H46ClN3O — CID 58458053

IUPAC2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCO)C1
InChIInChI=1S/C25H46ClN3O/c1-19(2)24(27-15-20-9-11-28(16-20)13-14-30)17-29-12-10-23(25(3,4)18-29)21-5-7-22(26)8-6-21/h5,19-20,22-24,27,30H,6-18H2,1-4H3/t20-,22?,23?,24-/m0/s1
InChIKeyKRBBDQYKCJMZCK-DZKQDOIXSA-N
MW440.12 g/mol
LogP3.98
Rot. Bonds9

About 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol

2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol (PubChem CID 58458053) has the molecular formula C25H46ClN3O and a molecular weight of 440.12 g/mol. Its IUPAC name is 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
PubChem CID58458053
Molecular FormulaC25H46ClN3O
Molecular Weight440.12 g/mol
Exact Mass439.33
IUPAC Name2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCO)C1
InChIInChI=1S/C25H46ClN3O/c1-19(2)24(27-15-20-9-11-28(16-20)13-14-30)17-29-12-10-23(25(3,4)18-29)21-5-7-22(26)8-6-21/h5,19-20,22-24,27,30H,6-18H2,1-4H3/t20-,22?,23?,24-/m0/s1
InChIKeyKRBBDQYKCJMZCK-DZKQDOIXSA-N
XLogP3.98
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.12
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol (CID 58458053) is 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CCO)C1.
What is the InChIKey of 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
The InChIKey is KRBBDQYKCJMZCK-DZKQDOIXSA-N. The full InChI is InChI=1S/C25H46ClN3O/c1-19(2)24(27-15-20-9-11-28(16-20)13-14-30)17-29-12-10-23(25(3,4)18-29)21-5-7-22(26)8-6-21/h5,19-20,22-24,27,30H,6-18H2,1-4H3/t20-,22?,23?,24-/m0/s1.
What are the key properties of 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol?
2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol has a molecular weight of 440.12 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[[(2R)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 58458053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).