N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate

C25H51ClN2O4 — CID 160617664

IUPACN-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NC=O.O.O.OC1CCCC1
InChIInChI=1S/C19H33ClN2O.C5H10O.CH4.2H2O/c1-14(2)18(21-13-23)11-22-10-9-17(19(3,4)12-22)15-5-7-16(20)8-6-15;6-5-3-1-2-4-5;;;/h7,13-15,17-18H,5-6,8-12H2,1-4H3,(H,21,23);5-6H,1-4H2;1H4;2*1H2/t15?,17?,18-;;;;/m0..../s1
InChIKeyCCVVNHOHPJBNRB-NWDMWTMFSA-N
MW479.15 g/mol
LogP3.94
Rot. Bonds6

About N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate

N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate (PubChem CID 160617664) has the molecular formula C25H51ClN2O4 and a molecular weight of 479.15 g/mol. Its IUPAC name is N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate.

Molecular Properties

Compound NameN-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate
PubChem CID160617664
Molecular FormulaC25H51ClN2O4
Molecular Weight479.15 g/mol
Exact Mass478.35
IUPAC NameN-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate
SMILESC.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NC=O.O.O.OC1CCCC1
InChIInChI=1S/C19H33ClN2O.C5H10O.CH4.2H2O/c1-14(2)18(21-13-23)11-22-10-9-17(19(3,4)12-22)15-5-7-16(20)8-6-15;6-5-3-1-2-4-5;;;/h7,13-15,17-18H,5-6,8-12H2,1-4H3,(H,21,23);5-6H,1-4H2;1H4;2*1H2/t15?,17?,18-;;;;/m0..../s1
InChIKeyCCVVNHOHPJBNRB-NWDMWTMFSA-N
XLogP3.94
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.15
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate?
The IUPAC name of N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate (CID 160617664) is N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate.
What is the SMILES notation for N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate?
The canonical SMILES for N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate is C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NC=O.O.O.OC1CCCC1.
What is the InChIKey of N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate?
The InChIKey is CCVVNHOHPJBNRB-NWDMWTMFSA-N. The full InChI is InChI=1S/C19H33ClN2O.C5H10O.CH4.2H2O/c1-14(2)18(21-13-23)11-22-10-9-17(19(3,4)12-22)15-5-7-16(20)8-6-15;6-5-3-1-2-4-5;;;/h7,13-15,17-18H,5-6,8-12H2,1-4H3,(H,21,23);5-6H,1-4H2;1H4;2*1H2/t15?,17?,18-;;;;/m0..../s1.
What are the key properties of N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate?
N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate has a molecular weight of 479.15 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]formamide;cyclopentanol;methane;dihydrate is sourced from PubChem (CID 160617664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).