(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

C25H39ClN2O — CID 58457901

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
SMILESCOC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1
InChIInChI=1S/C25H39ClN2O/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/t21?,24?,25-/m0/s1
InChIKeyWAFKVSHITYGLPY-MTQWGCILSA-N
MW419.05 g/mol
LogP5.30
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

(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 (PubChem CID 58457901) has the molecular formula C25H39ClN2O and a molecular weight of 419.05 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.

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
PubChem CID58457901
Molecular FormulaC25H39ClN2O
Molecular Weight419.05 g/mol
Exact Mass418.28
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
SMILESCOC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1
InChIInChI=1S/C25H39ClN2O/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/t21?,24?,25-/m0/s1
InChIKeyWAFKVSHITYGLPY-MTQWGCILSA-N
XLogP5.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.05
LogP ≤ 55.30
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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 58457901) 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.
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?
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 is COC1C=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CC1.
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?
The InChIKey is WAFKVSHITYGLPY-MTQWGCILSA-N. The full InChI is InChI=1S/C25H39ClN2O/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/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?
(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 has a molecular weight of 419.05 g/mol, XLogP of 5.30, 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 is sourced from PubChem (CID 58457901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).