N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide

C33H35N3O4 — CID 71461277

IUPACN-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H35N3O4/c1-33(2,3)35-31(37)30(25-11-9-23(10-12-25)24-13-17-28(39-4)18-14-24)36(22-27-8-6-7-21-34-27)32(38)26-15-19-29(40-5)20-16-26/h6-21,30H,22H2,1-5H3,(H,35,37)
InChIKeySVZGSFYZIKPEDG-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.06
Rot. Bonds9

About N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide

N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 71461277) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide
PubChem CID71461277
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC NameN-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)N(Cc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIInChI=1S/C33H35N3O4/c1-33(2,3)35-31(37)30(25-11-9-23(10-12-25)24-13-17-28(39-4)18-14-24)36(22-27-8-6-7-21-34-27)32(38)26-15-19-29(40-5)20-16-26/h6-21,30H,22H2,1-5H3,(H,35,37)
InChIKeySVZGSFYZIKPEDG-UHFFFAOYSA-N
XLogP6.06
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide (CID 71461277) is N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(C(=O)N(Cc2ccccn2)C(C(=O)NC(C)(C)C)c2ccc(-c3ccc(OC)cc3)cc2)cc1.
What is the InChIKey of N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is SVZGSFYZIKPEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-33(2,3)35-31(37)30(25-11-9-23(10-12-25)24-13-17-28(39-4)18-14-24)36(22-27-8-6-7-21-34-27)32(38)26-15-19-29(40-5)20-16-26/h6-21,30H,22H2,1-5H3,(H,35,37).
What are the key properties of N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide?
N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 537.66 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-[4-(4-methoxyphenyl)phenyl]-2-oxoethyl]-4-methoxy-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 71461277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).