(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine

C23H41ClN4 — CID 58458027

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1
InChIInChI=1S/C23H41ClN4/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyNBPUEVZOFOHACI-HRTMPFAESA-N
MW409.06 g/mol
LogP3.70
Rot. Bonds8

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine (PubChem CID 58458027) has the molecular formula C23H41ClN4 and a molecular weight of 409.06 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine
PubChem CID58458027
Molecular FormulaC23H41ClN4
Molecular Weight409.06 g/mol
Exact Mass408.30
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1
InChIInChI=1S/C23H41ClN4/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3/t20?,21?,22-/m0/s1
InChIKeyNBPUEVZOFOHACI-HRTMPFAESA-N
XLogP3.70
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.06
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine (CID 58458027) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCCC1CNCN1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine?
The InChIKey is NBPUEVZOFOHACI-HRTMPFAESA-N. The full InChI is InChI=1S/C23H41ClN4/c1-17(2)22(26-11-9-20-13-25-16-27-20)14-28-12-10-21(23(3,4)15-28)18-5-7-19(24)8-6-18/h5,7,17,20-22,25-27H,6,8-16H2,1-4H3/t20?,21?,22-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine has a molecular weight of 409.06 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(2-imidazolidin-4-ylethyl)-3-methylbutan-2-amine is sourced from PubChem (CID 58458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).