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

C25H43ClN2O3 — CID 161448593

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1.O.O
InChIInChI=1S/C25H39ClN2O.2H2O/c1-19(2)25(27-14-11-20-5-4-6-24(17-20)29-3)18-28-15-12-22(13-16-28)21-7-9-23(26)10-8-21;;/h4-5,7,9-10,17,19,21-22,24-25,27H,6,8,11-16,18H2,1-3H3;2*1H2/t21?,24?,25-;;/m0../s1
InChIKeyZICGHZCFRRBHLS-MDOVNRTASA-N
MW455.08 g/mol
LogP3.65
Rot. Bonds9

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

(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (PubChem CID 161448593) has the molecular formula C25H43ClN2O3 and a molecular weight of 455.08 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
PubChem CID161448593
Molecular FormulaC25H43ClN2O3
Molecular Weight455.08 g/mol
Exact Mass454.30
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1.O.O
InChIInChI=1S/C25H39ClN2O.2H2O/c1-19(2)25(27-14-11-20-5-4-6-24(17-20)29-3)18-28-15-12-22(13-16-28)21-7-9-23(26)10-8-21;;/h4-5,7,9-10,17,19,21-22,24-25,27H,6,8,11-16,18H2,1-3H3;2*1H2/t21?,24?,25-;;/m0../s1
InChIKeyZICGHZCFRRBHLS-MDOVNRTASA-N
XLogP3.65
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.08
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-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-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate (CID 161448593) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-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-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is COC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is ZICGHZCFRRBHLS-MDOVNRTASA-N. The full InChI is InChI=1S/C25H39ClN2O.2H2O/c1-19(2)25(27-14-11-20-5-4-6-24(17-20)29-3)18-28-15-12-22(13-16-28)21-7-9-23(26)10-8-21;;/h4-5,7,9-10,17,19,21-22,24-25,27H,6,8,11-16,18H2,1-3H3;2*1H2/t21?,24?,25-;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate?
(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 455.08 g/mol, XLogP of 3.65, 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-[2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 161448593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).