N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide

C27H29N3O3 — CID 69332481

IUPACN-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1ccc(OC(C)(C)C(=O)NCC(c2cccc(C#N)c2)C(C)c2ccc(O)cc2)nc1
InChIInChI=1S/C27H29N3O3/c1-18-8-13-25(29-16-18)33-27(3,4)26(32)30-17-24(22-7-5-6-20(14-22)15-28)19(2)21-9-11-23(31)12-10-21/h5-14,16,19,24,31H,17H2,1-4H3,(H,30,32)
InChIKeyJSMSAJUCFRYFPW-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.83
Rot. Bonds8

About N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide

N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide (PubChem CID 69332481) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide.

Molecular Properties

Compound NameN-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
PubChem CID69332481
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide
SMILESCc1ccc(OC(C)(C)C(=O)NCC(c2cccc(C#N)c2)C(C)c2ccc(O)cc2)nc1
InChIInChI=1S/C27H29N3O3/c1-18-8-13-25(29-16-18)33-27(3,4)26(32)30-17-24(22-7-5-6-20(14-22)15-28)19(2)21-9-11-23(31)12-10-21/h5-14,16,19,24,31H,17H2,1-4H3,(H,30,32)
InChIKeyJSMSAJUCFRYFPW-UHFFFAOYSA-N
XLogP4.83
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-cyano-3-pyridinyl)-3-(4-fluorophenyl)butyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 69190089
N-[3-(3-cyanophenyl)-4-cyclopentylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 10096399
N-[3-(3-cyanophenyl)-4-(4-methoxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 10391647
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
CID 11271862
6-[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxypyridine-3-sulfinate
CID 23404806
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]-2-methylpropanamide
CID 142807556
N-[2-(3-chlorophenyl)-3-(5-chloro-2-pyridinyl)butyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 69145260
N-[(2S,3S)-3-(3-cyano-5-fluorophenyl)-4-(4-hydroxyphenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 16748195
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide;ethane
CID 91332393
N-[2,3-bis(4-chlorophenyl)butyl]-2-(3-fluorophenoxy)-2-methylpropanamide
CID 69147591
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(fluoromethoxy)phenyl]butan-2-yl]-2-methyl-2-[[4-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 11353054
N-[(2S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)-3-fluorobutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
CID 11756895

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The IUPAC name of N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide (CID 69332481) is N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide.
What is the SMILES notation for N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The canonical SMILES for N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide is Cc1ccc(OC(C)(C)C(=O)NCC(c2cccc(C#N)c2)C(C)c2ccc(O)cc2)nc1.
What is the InChIKey of N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
The InChIKey is JSMSAJUCFRYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-8-13-25(29-16-18)33-27(3,4)26(32)30-17-24(22-7-5-6-20(14-22)15-28)19(2)21-9-11-23(31)12-10-21/h5-14,16,19,24,31H,17H2,1-4H3,(H,30,32).
What are the key properties of N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide?
N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide has a molecular weight of 443.55 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyanophenyl)-3-(4-hydroxyphenyl)butyl]-2-methyl-2-[(5-methyl-2-pyridinyl)oxy]propanamide is sourced from PubChem (CID 69332481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).