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

C27H51ClN4 — CID 58457541

IUPAC5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propan-2-ylpiperidin-2-amine
SMILESCC(C)NC1CCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H51ClN4/c1-19(2)25(29-15-21-7-12-26(30-16-21)31-20(3)4)17-32-14-13-24(27(5,6)18-32)22-8-10-23(28)11-9-22/h8,10,19-26,29-31H,7,9,11-18H2,1-6H3/t21?,22?,23?,24?,25-,26?/m0/s1
InChIKeyKOEMVUIVZDQTAC-BXVMBYABSA-N
MW467.19 g/mol
LogP4.85
Rot. Bonds9

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

5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propan-2-ylpiperidin-2-amine (PubChem CID 58457541) has the molecular formula C27H51ClN4 and a molecular weight of 467.19 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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-2-amine
PubChem CID58457541
Molecular FormulaC27H51ClN4
Molecular Weight467.19 g/mol
Exact Mass466.38
IUPAC Name5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propan-2-ylpiperidin-2-amine
SMILESCC(C)NC1CCC(CN[C@@H](CN2CCC(C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)CN1
InChIInChI=1S/C27H51ClN4/c1-19(2)25(29-15-21-7-12-26(30-16-21)31-20(3)4)17-32-14-13-24(27(5,6)18-32)22-8-10-23(28)11-9-22/h8,10,19-26,29-31H,7,9,11-18H2,1-6H3/t21?,22?,23?,24?,25-,26?/m0/s1
InChIKeyKOEMVUIVZDQTAC-BXVMBYABSA-N
XLogP4.85
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.19
LogP ≤ 54.85
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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-2-amine (CID 58457541) is 5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propan-2-ylpiperidin-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-propan-2-ylpiperidin-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-propan-2-ylpiperidin-2-amine is CC(C)NC1CCC(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-propan-2-ylpiperidin-2-amine?
The InChIKey is KOEMVUIVZDQTAC-BXVMBYABSA-N. The full InChI is InChI=1S/C27H51ClN4/c1-19(2)25(29-15-21-7-12-26(30-16-21)31-20(3)4)17-32-14-13-24(27(5,6)18-32)22-8-10-23(28)11-9-22/h8,10,19-26,29-31H,7,9,11-18H2,1-6H3/t21?,22?,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-propan-2-ylpiperidin-2-amine?
5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-N-propan-2-ylpiperidin-2-amine has a molecular weight of 467.19 g/mol, XLogP of 4.85, 9 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-propan-2-ylpiperidin-2-amine is sourced from PubChem (CID 58457541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).