5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine

C27H49ClN4 — CID 58457528

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine
SMILESCCCNC1CC=C(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H49ClN4/c1-6-14-29-26-12-7-21(17-31-26)16-30-25(20(2)3)18-32-15-13-24(27(4,5)19-32)22-8-10-23(28)11-9-22/h7-8,10,20,22-26,29-31H,6,9,11-19H2,1-5H3/t22?,23?,24?,25-,26?/m0/s1
InChIKeyBEOGXWYEQQBAFH-AVZNFENQSA-N
MW465.17 g/mol
LogP4.77
Rot. Bonds10

About 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine

5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine (PubChem CID 58457528) has the molecular formula C27H49ClN4 and a molecular weight of 465.17 g/mol. Its IUPAC name is 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine.

Molecular Properties

Compound Name5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine
PubChem CID58457528
Molecular FormulaC27H49ClN4
Molecular Weight465.17 g/mol
Exact Mass464.36
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine
SMILESCCCNC1CC=C(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H49ClN4/c1-6-14-29-26-12-7-21(17-31-26)16-30-25(20(2)3)18-32-15-13-24(27(4,5)19-32)22-8-10-23(28)11-9-22/h7-8,10,20,22-26,29-31H,6,9,11-19H2,1-5H3/t22?,23?,24?,25-,26?/m0/s1
InChIKeyBEOGXWYEQQBAFH-AVZNFENQSA-N
XLogP4.77
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.17
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine?
The IUPAC name of 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine (CID 58457528) is 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine.
What is the SMILES notation for 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine?
The canonical SMILES for 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine is CCCNC1CC=C(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1.
What is the InChIKey of 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine?
The InChIKey is BEOGXWYEQQBAFH-AVZNFENQSA-N. The full InChI is InChI=1S/C27H49ClN4/c1-6-14-29-26-12-7-21(17-31-26)16-30-25(20(2)3)18-32-15-13-24(27(4,5)19-32)22-8-10-23(28)11-9-22/h7-8,10,20,22-26,29-31H,6,9,11-19H2,1-5H3/t22?,23?,24?,25-,26?/m0/s1.
What are the key properties of 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine?
5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine has a molecular weight of 465.17 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propyl-1,2,3,6-tetrahydropyridin-2-amine is sourced from PubChem (CID 58457528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).