4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol

C24H37ClN2O — CID 58457410

IUPAC4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1=CCC(O)C=C1
InChIInChI=1S/C24H37ClN2O/c1-18(2)24(26-14-11-19-3-9-23(28)10-4-19)17-27-15-12-21(13-16-27)20-5-7-22(25)8-6-20/h3-7,9,18,21-24,26,28H,8,10-17H2,1-2H3/t22?,23?,24-/m0/s1
InChIKeyXRQSBWGDOKYBON-VHYCJAOWSA-N
MW405.03 g/mol
LogP4.44
Rot. Bonds8

About 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol

4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol (PubChem CID 58457410) has the molecular formula C24H37ClN2O and a molecular weight of 405.03 g/mol. Its IUPAC name is 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol
PubChem CID58457410
Molecular FormulaC24H37ClN2O
Molecular Weight405.03 g/mol
Exact Mass404.26
IUPAC Name4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1=CCC(O)C=C1
InChIInChI=1S/C24H37ClN2O/c1-18(2)24(26-14-11-19-3-9-23(28)10-4-19)17-27-15-12-21(13-16-27)20-5-7-22(25)8-6-20/h3-7,9,18,21-24,26,28H,8,10-17H2,1-2H3/t22?,23?,24-/m0/s1
InChIKeyXRQSBWGDOKYBON-VHYCJAOWSA-N
XLogP4.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol (CID 58457410) is 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)CC1)NCCC1=CCC(O)C=C1.
What is the InChIKey of 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is XRQSBWGDOKYBON-VHYCJAOWSA-N. The full InChI is InChI=1S/C24H37ClN2O/c1-18(2)24(26-14-11-19-3-9-23(28)10-4-19)17-27-15-12-21(13-16-27)20-5-7-22(25)8-6-20/h3-7,9,18,21-24,26,28H,8,10-17H2,1-2H3/t22?,23?,24-/m0/s1.
What are the key properties of 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol?
4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 405.03 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]ethyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 58457410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).