N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

C29H30N4O4 — CID 18672581

IUPACN-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCC1CCCN1
InChIInChI=1S/C29H30N4O4/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(34)32-23-11-13-26(35-3)27(16-23)36-17-24-5-4-14-30-24/h6-13,15-16,24,30H,4-5,14,17H2,1-3H3,(H,32,34)
InChIKeyAKVJGLIAFNNHJM-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.41
Rot. Bonds8

About N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (PubChem CID 18672581) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
PubChem CID18672581
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCC1CCCN1
InChIInChI=1S/C29H30N4O4/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(34)32-23-11-13-26(35-3)27(16-23)36-17-24-5-4-14-30-24/h6-13,15-16,24,30H,4-5,14,17H2,1-3H3,(H,32,34)
InChIKeyAKVJGLIAFNNHJM-UHFFFAOYSA-N
XLogP5.41
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The IUPAC name of N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide (CID 18672581) is N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The canonical SMILES for N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCC1CCCN1.
What is the InChIKey of N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
The InChIKey is AKVJGLIAFNNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18-15-22(28-31-19(2)37-33-28)10-12-25(18)20-6-8-21(9-7-20)29(34)32-23-11-13-26(35-3)27(16-23)36-17-24-5-4-14-30-24/h6-13,15-16,24,30H,4-5,14,17H2,1-3H3,(H,32,34).
What are the key properties of N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide?
N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide has a molecular weight of 498.58 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-(pyrrolidin-2-ylmethoxy)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 18672581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).