(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

C28H40ClN3 — CID 58457294

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=NC2)C=CC1
InChIInChI=1S/C28H40ClN3/c1-21(2)28(20-32-15-12-24(13-16-32)23-8-10-27(29)11-9-23)31-18-22-5-3-6-25(17-22)26-7-4-14-30-19-26/h3-4,6-8,10-11,14,17,21-24,26,28,31H,5,9,12-13,15-16,18-20H2,1-2H3/t22?,23?,26?,28-/m0/s1
InChIKeyRFLCJGSLMSQMLJ-OVQJNNMXSA-N
MW454.10 g/mol
LogP5.77
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457294) has the molecular formula C28H40ClN3 and a molecular weight of 454.10 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
PubChem CID58457294
Molecular FormulaC28H40ClN3
Molecular Weight454.10 g/mol
Exact Mass453.29
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=NC2)C=CC1
InChIInChI=1S/C28H40ClN3/c1-21(2)28(20-32-15-12-24(13-16-32)23-8-10-27(29)11-9-23)31-18-22-5-3-6-25(17-22)26-7-4-14-30-19-26/h3-4,6-8,10-11,14,17,21-24,26,28,31H,5,9,12-13,15-16,18-20H2,1-2H3/t22?,23?,26?,28-/m0/s1
InChIKeyRFLCJGSLMSQMLJ-OVQJNNMXSA-N
XLogP5.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.10
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine (CID 58457294) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=NC2)C=CC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
The InChIKey is RFLCJGSLMSQMLJ-OVQJNNMXSA-N. The full InChI is InChI=1S/C28H40ClN3/c1-21(2)28(20-32-15-12-24(13-16-32)23-8-10-27(29)11-9-23)31-18-22-5-3-6-25(17-22)26-7-4-14-30-19-26/h3-4,6-8,10-11,14,17,21-24,26,28,31H,5,9,12-13,15-16,18-20H2,1-2H3/t22?,23?,26?,28-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 454.10 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(2,3-dihydropyridin-3-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).