2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide

C30H31N3O3 — CID 71127016

IUPAC2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
SMILESCOc1cncc(-c2ccc(C(C)(C(=O)Nc3ccc(OCc4ccccn4)cc3)C(C)C)cc2)c1
InChIInChI=1S/C30H31N3O3/c1-21(2)30(3,24-10-8-22(9-11-24)23-17-28(35-4)19-31-18-23)29(34)33-25-12-14-27(15-13-25)36-20-26-7-5-6-16-32-26/h5-19,21H,20H2,1-4H3,(H,33,34)
InChIKeyWYBKQZWRYZMBAV-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.28
Rot. Bonds9

About 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide

2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide (PubChem CID 71127016) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide.

Molecular Properties

Compound Name2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
PubChem CID71127016
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
SMILESCOc1cncc(-c2ccc(C(C)(C(=O)Nc3ccc(OCc4ccccn4)cc3)C(C)C)cc2)c1
InChIInChI=1S/C30H31N3O3/c1-21(2)30(3,24-10-8-22(9-11-24)23-17-28(35-4)19-31-18-23)29(34)33-25-12-14-27(15-13-25)36-20-26-7-5-6-16-32-26/h5-19,21H,20H2,1-4H3,(H,33,34)
InChIKeyWYBKQZWRYZMBAV-UHFFFAOYSA-N
XLogP6.28
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide?
The IUPAC name of 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide (CID 71127016) is 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide.
What is the SMILES notation for 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide?
The canonical SMILES for 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide is COc1cncc(-c2ccc(C(C)(C(=O)Nc3ccc(OCc4ccccn4)cc3)C(C)C)cc2)c1.
What is the InChIKey of 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide?
The InChIKey is WYBKQZWRYZMBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-21(2)30(3,24-10-8-22(9-11-24)23-17-28(35-4)19-31-18-23)29(34)33-25-12-14-27(15-13-25)36-20-26-7-5-6-16-32-26/h5-19,21H,20H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide?
2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide has a molecular weight of 481.60 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-methoxy-3-pyridinyl)phenyl]-2,3-dimethyl-N-[4-(pyridin-2-ylmethoxy)phenyl]butanamide is sourced from PubChem (CID 71127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).