(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate

C24H51ClN2O4 — CID 158016955

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate
SMILESC.CC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1.O.O.O.O
InChIInChI=1S/C23H39ClN2.CH4.4H2O/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3;1H4;4*1H2/t21-,22?;;;;;/m1...../s1
InChIKeyZDVCGRBODGGKCJ-DTCIPBFFSA-N
MW467.14 g/mol
LogP3.07
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate (PubChem CID 158016955) has the molecular formula C24H51ClN2O4 and a molecular weight of 467.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate
PubChem CID158016955
Molecular FormulaC24H51ClN2O4
Molecular Weight467.14 g/mol
Exact Mass466.35
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate
SMILESC.CC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1.O.O.O.O
InChIInChI=1S/C23H39ClN2.CH4.4H2O/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3;1H4;4*1H2/t21-,22?;;;;;/m1...../s1
InChIKeyZDVCGRBODGGKCJ-DTCIPBFFSA-N
XLogP3.07
TPSA141.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.14
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate (CID 158016955) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate is C.CC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1.O.O.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate?
The InChIKey is ZDVCGRBODGGKCJ-DTCIPBFFSA-N. The full InChI is InChI=1S/C23H39ClN2.CH4.4H2O/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19;;;;;/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3;1H4;4*1H2/t21-,22?;;;;;/m1...../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate has a molecular weight of 467.14 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine;methane;tetrahydrate is sourced from PubChem (CID 158016955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).