N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide

C28H29N3O4 — CID 10227158

IUPACN-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide
SMILESCC(O)(COc1ccccc1NC(=O)c1ccccc1)CN1CCC(Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-28(33,19-31-16-15-24(18-31)35-23-13-11-21(17-29)12-14-23)20-34-26-10-6-5-9-25(26)30-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-16,18-20H2,1H3,(H,30,32)
InChIKeyVPEBVSZEUCHAQG-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.09
Rot. Bonds9

About N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide

N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide (PubChem CID 10227158) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide
PubChem CID10227158
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide
SMILESCC(O)(COc1ccccc1NC(=O)c1ccccc1)CN1CCC(Oc2ccc(C#N)cc2)C1
InChIInChI=1S/C28H29N3O4/c1-28(33,19-31-16-15-24(18-31)35-23-13-11-21(17-29)12-14-23)20-34-26-10-6-5-9-25(26)30-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-16,18-20H2,1H3,(H,30,32)
InChIKeyVPEBVSZEUCHAQG-UHFFFAOYSA-N
XLogP4.09
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide?
The IUPAC name of N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide (CID 10227158) is N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide?
The canonical SMILES for N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide is CC(O)(COc1ccccc1NC(=O)c1ccccc1)CN1CCC(Oc2ccc(C#N)cc2)C1.
What is the InChIKey of N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide?
The InChIKey is VPEBVSZEUCHAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-28(33,19-31-16-15-24(18-31)35-23-13-11-21(17-29)12-14-23)20-34-26-10-6-5-9-25(26)30-27(32)22-7-3-2-4-8-22/h2-14,24,33H,15-16,18-20H2,1H3,(H,30,32).
What are the key properties of N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide?
N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-(4-cyanophenoxy)pyrrolidin-1-yl]-2-hydroxy-2-methylpropoxy]phenyl]benzamide is sourced from PubChem (CID 10227158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).