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

C29H44Cl2N2O2 — CID 158639060

IUPAC(2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=C(Cl)C2)C=CC1.O.O
InChIInChI=1S/C29H40Cl2N2.2H2O/c1-21(2)29(20-33-15-13-24(14-16-33)23-9-11-27(30)12-10-23)32-19-22-5-3-6-25(17-22)26-7-4-8-28(31)18-26;;/h3-4,6-9,11-12,17,21-24,26,29,32H,5,10,13-16,18-20H2,1-2H3;2*1H2/t22?,23?,26?,29-;;/m0../s1
InChIKeyYIMOKELFPIMXCT-YZOQLLEYSA-N
MW523.59 g/mol
LogP5.56
Rot. Bonds8

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

(2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate (PubChem CID 158639060) has the molecular formula C29H44Cl2N2O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
PubChem CID158639060
Molecular FormulaC29H44Cl2N2O2
Molecular Weight523.59 g/mol
Exact Mass522.28
IUPAC Name(2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=C(Cl)C2)C=CC1.O.O
InChIInChI=1S/C29H40Cl2N2.2H2O/c1-21(2)29(20-33-15-13-24(14-16-33)23-9-11-27(30)12-10-23)32-19-22-5-3-6-25(17-22)26-7-4-8-28(31)18-26;;/h3-4,6-9,11-12,17,21-24,26,29,32H,5,10,13-16,18-20H2,1-2H3;2*1H2/t22?,23?,26?,29-;;/m0../s1
InChIKeyYIMOKELFPIMXCT-YZOQLLEYSA-N
XLogP5.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate (CID 158639060) is (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate.
What is the SMILES notation for (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=C(Cl)C2)C=CC1.O.O.
What is the InChIKey of (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is YIMOKELFPIMXCT-YZOQLLEYSA-N. The full InChI is InChI=1S/C29H40Cl2N2.2H2O/c1-21(2)29(20-33-15-13-24(14-16-33)23-9-11-27(30)12-10-23)32-19-22-5-3-6-25(17-22)26-7-4-8-28(31)18-26;;/h3-4,6-9,11-12,17,21-24,26,29,32H,5,10,13-16,18-20H2,1-2H3;2*1H2/t22?,23?,26?,29-;;/m0../s1.
What are the key properties of (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate?
(2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 523.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[3-(5-chlorocyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 158639060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).