(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine

C25H41ClN2 — CID 58457709

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine
SMILESCC1CC=CC(CCN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)C1
InChIInChI=1S/C25H41ClN2/c1-19(2)25(27-14-11-21-6-4-5-20(3)17-21)18-28-15-12-23(13-16-28)22-7-9-24(26)10-8-22/h4,6-9,19-21,23-25,27H,5,10-18H2,1-3H3/t20?,21?,24?,25-/m0/s1
InChIKeyHTESQEFERNVMOC-OYMZZIEQSA-N
MW405.07 g/mol
LogP5.80
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine (PubChem CID 58457709) has the molecular formula C25H41ClN2 and a molecular weight of 405.07 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine
PubChem CID58457709
Molecular FormulaC25H41ClN2
Molecular Weight405.07 g/mol
Exact Mass404.30
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine
SMILESCC1CC=CC(CCN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)C1
InChIInChI=1S/C25H41ClN2/c1-19(2)25(27-14-11-21-6-4-5-20(3)17-21)18-28-15-12-23(13-16-28)22-7-9-24(26)10-8-22/h4,6-9,19-21,23-25,27H,5,10-18H2,1-3H3/t20?,21?,24?,25-/m0/s1
InChIKeyHTESQEFERNVMOC-OYMZZIEQSA-N
XLogP5.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.07
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine (CID 58457709) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine is CC1CC=CC(CCN[C@@H](CN2CCC(C3=CCC(Cl)C=C3)CC2)C(C)C)C1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine?
The InChIKey is HTESQEFERNVMOC-OYMZZIEQSA-N. The full InChI is InChI=1S/C25H41ClN2/c1-19(2)25(27-14-11-21-6-4-5-20(3)17-21)18-28-15-12-23(13-16-28)22-7-9-24(26)10-8-22/h4,6-9,19-21,23-25,27H,5,10-18H2,1-3H3/t20?,21?,24?,25-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine has a molecular weight of 405.07 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)piperidin-1-yl]-3-methyl-N-[2-(5-methylcyclohex-2-en-1-yl)ethyl]butan-2-amine is sourced from PubChem (CID 58457709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).