6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate

C29H46ClN3O2 — CID 161280099

IUPAC6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=CC2N)C=CC1.O.O
InChIInChI=1S/C29H42ClN3.2H2O/c1-21(2)29(20-33-16-14-24(15-17-33)23-10-12-26(30)13-11-23)32-19-22-6-5-7-25(18-22)27-8-3-4-9-28(27)31;;/h3-5,7-10,12-13,18,21-24,27-29,32H,6,11,14-17,19-20,31H2,1-2H3;2*1H2/t22?,23?,27?,28?,29-;;/m0../s1
InChIKeyJYSKYHVDSDSAJZ-KKDZQLEZSA-N
MW504.16 g/mol
LogP3.93
Rot. Bonds8

About 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate

6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate (PubChem CID 161280099) has the molecular formula C29H46ClN3O2 and a molecular weight of 504.16 g/mol. Its IUPAC name is 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate.

Molecular Properties

Compound Name6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate
PubChem CID161280099
Molecular FormulaC29H46ClN3O2
Molecular Weight504.16 g/mol
Exact Mass503.33
IUPAC Name6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate
SMILESCC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=CC2N)C=CC1.O.O
InChIInChI=1S/C29H42ClN3.2H2O/c1-21(2)29(20-33-16-14-24(15-17-33)23-10-12-26(30)13-11-23)32-19-22-6-5-7-25(18-22)27-8-3-4-9-28(27)31;;/h3-5,7-10,12-13,18,21-24,27-29,32H,6,11,14-17,19-20,31H2,1-2H3;2*1H2/t22?,23?,27?,28?,29-;;/m0../s1
InChIKeyJYSKYHVDSDSAJZ-KKDZQLEZSA-N
XLogP3.93
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.16
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate?
The IUPAC name of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate (CID 161280099) is 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate.
What is the SMILES notation for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate?
The canonical SMILES for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate is CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)CC1)NCC1C=C(C2C=CC=CC2N)C=CC1.O.O.
What is the InChIKey of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate?
The InChIKey is JYSKYHVDSDSAJZ-KKDZQLEZSA-N. The full InChI is InChI=1S/C29H42ClN3.2H2O/c1-21(2)29(20-33-16-14-24(15-17-33)23-10-12-26(30)13-11-23)32-19-22-6-5-7-25(18-22)27-8-3-4-9-28(27)31;;/h3-5,7-10,12-13,18,21-24,27-29,32H,6,11,14-17,19-20,31H2,1-2H3;2*1H2/t22?,23?,27?,28?,29-;;/m0../s1.
What are the key properties of 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate?
6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate has a molecular weight of 504.16 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-2,4-dien-1-amine;dihydrate is sourced from PubChem (CID 161280099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).