(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine

C23H40ClN3 — CID 58457372

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1
InChIInChI=1S/C23H40ClN3/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3/t18-,20?,21?,22+/m1/s1
InChIKeySSBBSFWSLUJLEA-QBKZBJQZSA-N
MW394.05 g/mol
LogP4.05
Rot. Bonds7

About (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine

(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457372) has the molecular formula C23H40ClN3 and a molecular weight of 394.05 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine
PubChem CID58457372
Molecular FormulaC23H40ClN3
Molecular Weight394.05 g/mol
Exact Mass393.29
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1
InChIInChI=1S/C23H40ClN3/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3/t18-,20?,21?,22+/m1/s1
InChIKeySSBBSFWSLUJLEA-QBKZBJQZSA-N
XLogP4.05
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine (CID 58457372) is (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2=CCC(Cl)C=C2)C(C)(C)C1)NC[C@@H]1CCNC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine?
The InChIKey is SSBBSFWSLUJLEA-QBKZBJQZSA-N. The full InChI is InChI=1S/C23H40ClN3/c1-17(2)22(26-14-18-9-11-25-13-18)15-27-12-10-21(23(3,4)16-27)19-5-7-20(24)8-6-19/h5-7,17-18,20-22,25-26H,8-16H2,1-4H3/t18-,20?,21?,22+/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 394.05 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3R)-pyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).