[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H27ClN2O2 — CID 134803192

IUPAC[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-17-7-8-20(15-21(17)24)19-5-2-4-18(14-19)16-26-9-3-6-22(26)23(27)25-10-12-28-13-11-25/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3
InChIKeyDEJXODGWFYYNJS-UHFFFAOYSA-N
MW398.93 g/mol
LogP4.14
Rot. Bonds4

About [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 134803192) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID134803192
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCOCC3)c2)cc1Cl
InChIInChI=1S/C23H27ClN2O2/c1-17-7-8-20(15-21(17)24)19-5-2-4-18(14-19)16-26-9-3-6-22(26)23(27)25-10-12-28-13-11-25/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3
InChIKeyDEJXODGWFYYNJS-UHFFFAOYSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 134803192) is [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is Cc1ccc(-c2cccc(CN3CCCC3C(=O)N3CCOCC3)c2)cc1Cl.
What is the InChIKey of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is DEJXODGWFYYNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-17-7-8-20(15-21(17)24)19-5-2-4-18(14-19)16-26-9-3-6-22(26)23(27)25-10-12-28-13-11-25/h2,4-5,7-8,14-15,22H,3,6,9-13,16H2,1H3.
What are the key properties of [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 398.93 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134803192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).