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

C23H39ClN2 — CID 58457427

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine
SMILESCC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C23H39ClN2/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3/t21-,22?/m1/s1
InChIKeySLWAIVVLKGBKTR-ZMFCMNQTSA-N
MW379.03 g/mol
LogP5.74
Rot. Bonds7

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine (PubChem CID 58457427) has the molecular formula C23H39ClN2 and a molecular weight of 379.03 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine
PubChem CID58457427
Molecular FormulaC23H39ClN2
Molecular Weight379.03 g/mol
Exact Mass378.28
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine
SMILESCC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1
InChIInChI=1S/C23H39ClN2/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3/t21-,22?/m1/s1
InChIKeySLWAIVVLKGBKTR-ZMFCMNQTSA-N
XLogP5.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.03
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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-(cyclopentylmethyl)butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine (CID 58457427) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine is CC[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC1CCCC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine?
The InChIKey is SLWAIVVLKGBKTR-ZMFCMNQTSA-N. The full InChI is InChI=1S/C23H39ClN2/c1-4-21(25-15-18-7-5-6-8-18)16-26-14-13-22(23(2,3)17-26)19-9-11-20(24)12-10-19/h9,11,18,21-22,25H,4-8,10,12-17H2,1-3H3/t21-,22?/m1/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine has a molecular weight of 379.03 g/mol, XLogP of 5.74, 7 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-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-(cyclopentylmethyl)butan-2-amine is sourced from PubChem (CID 58457427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).