4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine

C22H31ClN4 — CID 25287129

IUPAC4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
SMILESCCn1ccnc1CN1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C22H31ClN4/c1-2-27-14-10-24-22(27)17-25-11-7-19(8-12-25)20-9-13-26(16-20)15-18-3-5-21(23)6-4-18/h3-6,10,14,19-20H,2,7-9,11-13,15-17H2,1H3/t20-/m1/s1
InChIKeySDLHFSCDEZVDIO-HXUWFJFHSA-N
MW386.97 g/mol
LogP4.29
Rot. Bonds6

About 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine

4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine (PubChem CID 25287129) has the molecular formula C22H31ClN4 and a molecular weight of 386.97 g/mol. Its IUPAC name is 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine.

Molecular Properties

Compound Name4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
PubChem CID25287129
Molecular FormulaC22H31ClN4
Molecular Weight386.97 g/mol
Exact Mass386.22
IUPAC Name4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine
SMILESCCn1ccnc1CN1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C22H31ClN4/c1-2-27-14-10-24-22(27)17-25-11-7-19(8-12-25)20-9-13-26(16-20)15-18-3-5-21(23)6-4-18/h3-6,10,14,19-20H,2,7-9,11-13,15-17H2,1H3/t20-/m1/s1
InChIKeySDLHFSCDEZVDIO-HXUWFJFHSA-N
XLogP4.29
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine?
The IUPAC name of 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine (CID 25287129) is 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine.
What is the SMILES notation for 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine?
The canonical SMILES for 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine is CCn1ccnc1CN1CCC([C@@H]2CCN(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine?
The InChIKey is SDLHFSCDEZVDIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H31ClN4/c1-2-27-14-10-24-22(27)17-25-11-7-19(8-12-25)20-9-13-26(16-20)15-18-3-5-21(23)6-4-18/h3-6,10,14,19-20H,2,7-9,11-13,15-17H2,1H3/t20-/m1/s1.
What are the key properties of 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine?
4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine has a molecular weight of 386.97 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]-1-[(1-ethylimidazol-2-yl)methyl]piperidine is sourced from PubChem (CID 25287129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).