(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate

C30H49ClN2O3 — CID 159848885

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1CCC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O
InChIInChI=1S/C30H45ClN2O.2H2O/c1-22(2)29(21-33-17-15-25(16-18-33)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-30(28)34-3;;/h4,6,8-9,11,13-14,19,22-25,28-30,32H,5,7,10,12,15-18,20-21H2,1-3H3;2*1H2/t23?,24?,28?,29-,30?;;/m0../s1
InChIKeyGAZROZYUUVJDQI-VOIFZMFLSA-N
MW521.19 g/mol
LogP4.85
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate (PubChem CID 159848885) has the molecular formula C30H49ClN2O3 and a molecular weight of 521.19 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
PubChem CID159848885
Molecular FormulaC30H49ClN2O3
Molecular Weight521.19 g/mol
Exact Mass520.34
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate
SMILESCOC1CCC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O
InChIInChI=1S/C30H45ClN2O.2H2O/c1-22(2)29(21-33-17-15-25(16-18-33)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-30(28)34-3;;/h4,6,8-9,11,13-14,19,22-25,28-30,32H,5,7,10,12,15-18,20-21H2,1-3H3;2*1H2/t23?,24?,28?,29-,30?;;/m0../s1
InChIKeyGAZROZYUUVJDQI-VOIFZMFLSA-N
XLogP4.85
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.19
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate (CID 159848885) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate is COC1CCC=CC1C1=CC(CN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)CC=C1.O.O.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate?
The InChIKey is GAZROZYUUVJDQI-VOIFZMFLSA-N. The full InChI is InChI=1S/C30H45ClN2O.2H2O/c1-22(2)29(21-33-17-15-25(16-18-33)24-11-13-27(31)14-12-24)32-20-23-7-6-8-26(19-23)28-9-4-5-10-30(28)34-3;;/h4,6,8-9,11,13-14,19,22-25,28-30,32H,5,7,10,12,15-18,20-21H2,1-3H3;2*1H2/t23?,24?,28?,29-,30?;;/m0../s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[[3-(6-methoxycyclohex-2-en-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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate has a molecular weight of 521.19 g/mol, XLogP of 4.85, 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-(6-methoxycyclohex-2-en-1-yl)cyclohexa-2,4-dien-1-yl]methyl]-3-methylbutan-2-amine;dihydrate is sourced from PubChem (CID 159848885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).