(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate

C27H47ClN2O2 — CID 161355053

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate
SMILESCC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1.O.O
InChIInChI=1S/C27H43ClN2.2H2O/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24;;/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3;2*1H2/t23?,24?,27-;;/m0../s1
InChIKeyVJRFPAOCGBPJFN-JMUVCZFUSA-N
MW467.14 g/mol
LogP4.91
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate (PubChem CID 161355053) has the molecular formula C27H47ClN2O2 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-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate
PubChem CID161355053
Molecular FormulaC27H47ClN2O2
Molecular Weight467.14 g/mol
Exact Mass466.33
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate
SMILESCC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1.O.O
InChIInChI=1S/C27H43ClN2.2H2O/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24;;/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3;2*1H2/t23?,24?,27-;;/m0../s1
InChIKeyVJRFPAOCGBPJFN-JMUVCZFUSA-N
XLogP4.91
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.14
LogP ≤ 54.91
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-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-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]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate (CID 161355053) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate is CC(C)C1C=CC(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)=CC1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate?
The InChIKey is VJRFPAOCGBPJFN-JMUVCZFUSA-N. The full InChI is InChI=1S/C27H43ClN2.2H2O/c1-20(2)23-7-5-22(6-8-23)13-16-29-27(21(3)4)19-30-17-14-25(15-18-30)24-9-11-26(28)12-10-24;;/h5-7,9,11-12,20-21,23-25,27,29H,8,10,13-19H2,1-4H3;2*1H2/t23?,24?,27-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate has a molecular weight of 467.14 g/mol, XLogP of 4.91, 9 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-[2-(4-propan-2-ylcyclohexa-1,5-dien-1-yl)ethyl]butan-2-amine;dihydrate is sourced from PubChem (CID 161355053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).