2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

C25H25ClN2O2 — CID 134802923

IUPAC2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccccc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-30-24-9-5-3-6-21(24)19-12-10-18(11-13-19)16-28-15-14-20(17-28)27-25(29)22-7-2-4-8-23(22)26/h2-13,20H,14-17H2,1H3,(H,27,29)
InChIKeyCKOPMTMYLNUUGZ-UHFFFAOYSA-N
MW420.94 g/mol
LogP5.02
Rot. Bonds6

About 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide

2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (PubChem CID 134802923) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
PubChem CID134802923
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccccc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C25H25ClN2O2/c1-30-24-9-5-3-6-21(24)19-12-10-18(11-13-19)16-28-15-14-20(17-28)27-25(29)22-7-2-4-8-23(22)26/h2-13,20H,14-17H2,1H3,(H,27,29)
InChIKeyCKOPMTMYLNUUGZ-UHFFFAOYSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide (CID 134802923) is 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is COc1ccccc1-c1ccc(CN2CCC(NC(=O)c3ccccc3Cl)C2)cc1.
What is the InChIKey of 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is CKOPMTMYLNUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-30-24-9-5-3-6-21(24)19-12-10-18(11-13-19)16-28-15-14-20(17-28)27-25(29)22-7-2-4-8-23(22)26/h2-13,20H,14-17H2,1H3,(H,27,29).
What are the key properties of 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide?
2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 420.94 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 134802923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).