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

C23H43ClN2 — CID 58457658

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine
SMILESCCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H43ClN2/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3/t19?,20?,21-,22+/m1/s1
InChIKeyDCHRXUQJBPXVEK-XABBQPORSA-N
MW383.06 g/mol
LogP5.71
Rot. Bonds9

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine (PubChem CID 58457658) has the molecular formula C23H43ClN2 and a molecular weight of 383.06 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine
PubChem CID58457658
Molecular FormulaC23H43ClN2
Molecular Weight383.06 g/mol
Exact Mass382.31
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine
SMILESCCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C23H43ClN2/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3/t19?,20?,21-,22+/m1/s1
InChIKeyDCHRXUQJBPXVEK-XABBQPORSA-N
XLogP5.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.06
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine (CID 58457658) is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine is CCCCCN[C@@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine?
The InChIKey is DCHRXUQJBPXVEK-XABBQPORSA-N. The full InChI is InChI=1S/C23H43ClN2/c1-6-7-8-14-25-22(18(2)3)16-26-15-13-21(23(4,5)17-26)19-9-11-20(24)12-10-19/h9,11,18-22,25H,6-8,10,12-17H2,1-5H3/t19?,20?,21-,22+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine has a molecular weight of 383.06 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-pentylbutan-2-amine is sourced from PubChem (CID 58457658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).