(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine

C30H43ClN2 — CID 58457851

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine
SMILESCC1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1
InChIInChI=1S/C30H43ClN2/c1-22(2)30(21-33-17-15-26(16-18-33)25-11-13-28(31)14-12-25)32-20-24-8-6-9-27(19-24)29-10-5-4-7-23(29)3/h4-7,9-11,13-14,19,22-26,29-30,32H,8,12,15-18,20-21H2,1-3H3/t23?,24?,25?,29?,30-/m0/s1
InChIKeyXUOKNYVESGUZBK-MGONBWFFSA-N
MW467.14 g/mol
LogP6.89
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine (PubChem CID 58457851) has the molecular formula C30H43ClN2 and a molecular weight of 467.14 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine
PubChem CID58457851
Molecular FormulaC30H43ClN2
Molecular Weight467.14 g/mol
Exact Mass466.31
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine
SMILESCC1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1
InChIInChI=1S/C30H43ClN2/c1-22(2)30(21-33-17-15-26(16-18-33)25-11-13-28(31)14-12-25)32-20-24-8-6-9-27(19-24)29-10-5-4-7-23(29)3/h4-7,9-11,13-14,19,22-26,29-30,32H,8,12,15-18,20-21H2,1-3H3/t23?,24?,25?,29?,30-/m0/s1
InChIKeyXUOKNYVESGUZBK-MGONBWFFSA-N
XLogP6.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.14
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-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]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine (CID 58457851) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine is CC1C=CC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine?
The InChIKey is XUOKNYVESGUZBK-MGONBWFFSA-N. The full InChI is InChI=1S/C30H43ClN2/c1-22(2)30(21-33-17-15-26(16-18-33)25-11-13-28(31)14-12-25)32-20-24-8-6-9-27(19-24)29-10-5-4-7-23(29)3/h4-7,9-11,13-14,19,22-26,29-30,32H,8,12,15-18,20-21H2,1-3H3/t23?,24?,25?,29?,30-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine has a molecular weight of 467.14 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 2 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]-3-methyl-N-[[3-(6-methylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).