N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine

C25H43ClN2 — CID 58457942

IUPACN-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine
SMILESCC1C=C(N[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CCC1
InChIInChI=1S/C25H43ClN2/c1-18(2)24(27-22-8-6-7-19(3)15-22)16-28-14-13-23(25(4,5)17-28)20-9-11-21(26)12-10-20/h9,11,15,18-21,23-24,27H,6-8,10,12-14,16-17H2,1-5H3/t19?,20?,21?,23-,24+/m1/s1
InChIKeyTVKNZDCENSIHFF-OMZQIUPESA-N
MW407.09 g/mol
LogP6.23
Rot. Bonds6

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine

N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine (PubChem CID 58457942) has the molecular formula C25H43ClN2 and a molecular weight of 407.09 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine.

Molecular Properties

Compound NameN-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine
PubChem CID58457942
Molecular FormulaC25H43ClN2
Molecular Weight407.09 g/mol
Exact Mass406.31
IUPAC NameN-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine
SMILESCC1C=C(N[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CCC1
InChIInChI=1S/C25H43ClN2/c1-18(2)24(27-22-8-6-7-19(3)15-22)16-28-14-13-23(25(4,5)17-28)20-9-11-21(26)12-10-20/h9,11,15,18-21,23-24,27H,6-8,10,12-14,16-17H2,1-5H3/t19?,20?,21?,23-,24+/m1/s1
InChIKeyTVKNZDCENSIHFF-OMZQIUPESA-N
XLogP6.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.09
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine?
The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine (CID 58457942) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine.
What is the SMILES notation for N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine?
The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine is CC1C=C(N[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CCC1.
What is the InChIKey of N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine?
The InChIKey is TVKNZDCENSIHFF-OMZQIUPESA-N. The full InChI is InChI=1S/C25H43ClN2/c1-18(2)24(27-22-8-6-7-19(3)15-22)16-28-14-13-23(25(4,5)17-28)20-9-11-21(26)12-10-20/h9,11,15,18-21,23-24,27H,6-8,10,12-14,16-17H2,1-5H3/t19?,20?,21?,23-,24+/m1/s1.
What are the key properties of N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine?
N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine has a molecular weight of 407.09 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-methylcyclohexen-1-amine is sourced from PubChem (CID 58457942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).