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(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate

C25H56ClN3O3 — CID 159211033

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate
SMILESC.CC(C)C[C@H](N)CN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
InChIInChI=1S/C24H46ClN3.CH4.3H2O/c1-17(2)13-21(26)14-27-23(18(3)4)15-28-12-11-22(24(5,6)16-28)19-7-9-20(25)10-8-19;;;;/h9,17-19,21-23,27H,7-8,10-16,26H2,1-6H3;1H4;3*1H2/t19?,21-,22?,23-;;;;/m0..../s1
InChIKeyVGMCOURMLIWJHS-XJKPKASMSA-N
MW482.19 g/mol
LogP3.41
Rot. Bonds9

About (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate

(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate (PubChem CID 159211033) has the molecular formula C25H56ClN3O3 and a molecular weight of 482.19 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate.

Molecular Properties

Compound Name(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate
PubChem CID159211033
Molecular FormulaC25H56ClN3O3
Molecular Weight482.19 g/mol
Exact Mass481.40
IUPAC Name(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate
SMILESC.CC(C)C[C@H](N)CN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O
InChIInChI=1S/C24H46ClN3.CH4.3H2O/c1-17(2)13-21(26)14-27-23(18(3)4)15-28-12-11-22(24(5,6)16-28)19-7-9-20(25)10-8-19;;;;/h9,17-19,21-23,27H,7-8,10-16,26H2,1-6H3;1H4;3*1H2/t19?,21-,22?,23-;;;;/m0..../s1
InChIKeyVGMCOURMLIWJHS-XJKPKASMSA-N
XLogP3.41
TPSA135.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.19
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate?
The IUPAC name of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate (CID 159211033) is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate.
What is the SMILES notation for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate?
The canonical SMILES for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate is C.CC(C)C[C@H](N)CN[C@@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)C(C)C.O.O.O.
What is the InChIKey of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate?
The InChIKey is VGMCOURMLIWJHS-XJKPKASMSA-N. The full InChI is InChI=1S/C24H46ClN3.CH4.3H2O/c1-17(2)13-21(26)14-27-23(18(3)4)15-28-12-11-22(24(5,6)16-28)19-7-9-20(25)10-8-19;;;;/h9,17-19,21-23,27H,7-8,10-16,26H2,1-6H3;1H4;3*1H2/t19?,21-,22?,23-;;;;/m0..../s1.
What are the key properties of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate?
(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate has a molecular weight of 482.19 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylpentane-1,2-diamine;methane;trihydrate is sourced from PubChem (CID 159211033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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