(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine

C26H46ClN3 — CID 58457818

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine
SMILESCCN1CCC[C@H]1CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C26H46ClN3/c1-6-30-16-7-8-23(30)13-15-28-25(20(2)3)18-29-17-14-24(26(4,5)19-29)21-9-11-22(27)12-10-21/h9,11,20,23-25,28H,6-8,10,12-19H2,1-5H3/t23-,24?,25-/m0/s1
InChIKeySLPIIWKDCHBKFM-PFIFLBKHSA-N
MW436.13 g/mol
LogP5.67
Rot. Bonds9

About (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine (PubChem CID 58457818) has the molecular formula C26H46ClN3 and a molecular weight of 436.13 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-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-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine
PubChem CID58457818
Molecular FormulaC26H46ClN3
Molecular Weight436.13 g/mol
Exact Mass435.34
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine
SMILESCCN1CCC[C@H]1CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C
InChIInChI=1S/C26H46ClN3/c1-6-30-16-7-8-23(30)13-15-28-25(20(2)3)18-29-17-14-24(26(4,5)19-29)21-9-11-22(27)12-10-21/h9,11,20,23-25,28H,6-8,10,12-19H2,1-5H3/t23-,24?,25-/m0/s1
InChIKeySLPIIWKDCHBKFM-PFIFLBKHSA-N
XLogP5.67
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.13
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-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-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-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-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine (CID 58457818) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-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-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-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-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine is CCN1CCC[C@H]1CCN[C@@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)C(C)C.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine?
The InChIKey is SLPIIWKDCHBKFM-PFIFLBKHSA-N. The full InChI is InChI=1S/C26H46ClN3/c1-6-30-16-7-8-23(30)13-15-28-25(20(2)3)18-29-17-14-24(26(4,5)19-29)21-9-11-22(27)12-10-21/h9,11,20,23-25,28H,6-8,10,12-19H2,1-5H3/t23-,24?,25-/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-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine has a molecular weight of 436.13 g/mol, XLogP of 5.67, 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-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[2-[(2S)-1-ethylpyrrolidin-2-yl]ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).