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

C24H42ClN3 — CID 58457332

IUPAC(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC[C@@H]1CCNC1
InChIInChI=1S/C24H42ClN3/c1-18(2)23(27-13-10-19-9-12-26-15-19)16-28-14-11-22(24(3,4)17-28)20-5-7-21(25)8-6-20/h5,7,18-19,22-23,26-27H,6,8-17H2,1-4H3/t19-,22?,23-/m0/s1
InChIKeyKJRZIZGOMQNKMO-LRSMGMEUSA-N
MW408.07 g/mol
LogP4.79
Rot. Bonds8

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

(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine (PubChem CID 58457332) has the molecular formula C24H42ClN3 and a molecular weight of 408.07 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine
PubChem CID58457332
Molecular FormulaC24H42ClN3
Molecular Weight408.07 g/mol
Exact Mass407.31
IUPAC Name(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine
SMILESCC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC[C@@H]1CCNC1
InChIInChI=1S/C24H42ClN3/c1-18(2)23(27-13-10-19-9-12-26-15-19)16-28-14-11-22(24(3,4)17-28)20-5-7-21(25)8-6-20/h5,7,18-19,22-23,26-27H,6,8-17H2,1-4H3/t19-,22?,23-/m0/s1
InChIKeyKJRZIZGOMQNKMO-LRSMGMEUSA-N
XLogP4.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine?
The IUPAC name of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine (CID 58457332) is (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine?
The canonical SMILES for (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine is CC(C)[C@H](CN1CCC(C2=CC=C(Cl)CC2)C(C)(C)C1)NCC[C@@H]1CCNC1.
What is the InChIKey of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine?
The InChIKey is KJRZIZGOMQNKMO-LRSMGMEUSA-N. The full InChI is InChI=1S/C24H42ClN3/c1-18(2)23(27-13-10-19-9-12-26-15-19)16-28-14-11-22(24(3,4)17-28)20-5-7-21(25)8-6-20/h5,7,18-19,22-23,26-27H,6,8-17H2,1-4H3/t19-,22?,23-/m0/s1.
What are the key properties of (2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine?
(2R)-1-[4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine has a molecular weight of 408.07 g/mol, XLogP of 4.79, 8 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-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]butan-2-amine is sourced from PubChem (CID 58457332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).