(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate

C30H47ClN2O3 — CID 159097926

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1=CC=CC(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CC=C2)C1.O.O
InChIInChI=1S/C30H43ClN2O.2H2O/c1-22(2)30(21-33-16-14-25(15-17-33)24-10-12-28(31)13-11-24)32-20-23-6-4-7-26(18-23)27-8-5-9-29(19-27)34-3;;/h4-5,7-10,12-13,18,22-25,27,30,32H,6,11,14-17,19-21H2,1-3H3;2*1H2/t23?,24?,27?,30-;;/m0../s1
InChIKeyCTSGAVAQKRQAQP-NVZFSUGVSA-N
MW519.17 g/mol
LogP4.97
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate (PubChem CID 159097926) has the molecular formula C30H47ClN2O3 and a molecular weight of 519.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
PubChem CID159097926
Molecular FormulaC30H47ClN2O3
Molecular Weight519.17 g/mol
Exact Mass518.33
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1=CC=CC(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CC=C2)C1.O.O
InChIInChI=1S/C30H43ClN2O.2H2O/c1-22(2)30(21-33-16-14-25(15-17-33)24-10-12-28(31)13-11-24)32-20-23-6-4-7-26(18-23)27-8-5-9-29(19-27)34-3;;/h4-5,7-10,12-13,18,22-25,27,30,32H,6,11,14-17,19-21H2,1-3H3;2*1H2/t23?,24?,27?,30-;;/m0../s1
InChIKeyCTSGAVAQKRQAQP-NVZFSUGVSA-N
XLogP4.97
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.17
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate 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-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate (CID 159097926) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate is COC1=CC=CC(C2=CC(CN[C@@H](CN3CCC(C4C=CC(Cl)=CC4)CC3)C(C)C)CC=C2)C1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is CTSGAVAQKRQAQP-NVZFSUGVSA-N. The full InChI is InChI=1S/C30H43ClN2O.2H2O/c1-22(2)30(21-33-16-14-25(15-17-33)24-10-12-28(31)13-11-24)32-20-23-6-4-7-26(18-23)27-8-5-9-29(19-27)34-3;;/h4-5,7-10,12-13,18,22-25,27,30,32H,6,11,14-17,19-21H2,1-3H3;2*1H2/t23?,24?,27?,30-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 519.17 g/mol, XLogP of 4.97, 9 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-(5-methoxycyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 159097926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).