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

C25H39ClN2O — CID 58458001

IUPAC(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCOC1=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CCC1
InChIInChI=1S/C25H39ClN2O/c1-19(2)24(27-15-12-22-6-4-5-7-25(22)29-3)18-28-16-13-21(14-17-28)20-8-10-23(26)11-9-20/h4,6,8,10-11,19-21,24,27H,5,7,9,12-18H2,1-3H3/t20?,24-/m0/s1
InChIKeyPXCQQZRFAJWJPQ-JWIMYKKASA-N
MW419.05 g/mol
LogP5.65
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (PubChem CID 58458001) 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-(2-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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
PubChem CID58458001
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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine
SMILESCOC1=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CCC1
InChIInChI=1S/C25H39ClN2O/c1-19(2)24(27-15-12-22-6-4-5-7-25(22)29-3)18-28-16-13-21(14-17-28)20-8-10-23(26)11-9-20/h4,6,8,10-11,19-21,24,27H,5,7,9,12-18H2,1-3H3/t20?,24-/m0/s1
InChIKeyPXCQQZRFAJWJPQ-JWIMYKKASA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine 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-(2-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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine (CID 58458001) is (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-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-(2-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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is COC1=C(CCN[C@@H](CN2CCC(C3C=CC(Cl)=CC3)CC2)C(C)C)C=CCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine?
The InChIKey is PXCQQZRFAJWJPQ-JWIMYKKASA-N. The full InChI is InChI=1S/C25H39ClN2O/c1-19(2)24(27-15-12-22-6-4-5-7-25(22)29-3)18-28-16-13-21(14-17-28)20-8-10-23(26)11-9-20/h4,6,8,10-11,19-21,24,27H,5,7,9,12-18H2,1-3H3/t20?,24-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-N-[2-(2-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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine has a molecular weight of 419.05 g/mol, XLogP of 5.65, 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-(2-methoxycyclohexa-1,5-dien-1-yl)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58458001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).