N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide

C33H35N3O2 — CID 173478253

IUPACN-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1C#Cc1cccc(C#Cc2cc(C(C)(C)C)ccc2NC(C)=O)n1
InChIInChI=1S/C33H35N3O2/c1-22(37)34-30-18-14-26(32(3,4)5)20-24(30)12-16-28-10-9-11-29(36-28)17-13-25-21-27(33(6,7)8)15-19-31(25)35-23(2)38/h9-11,14-15,18-21H,1-8H3,(H,34,37)(H,35,38)
InChIKeyTZCUSBVJZBPROQ-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.39
Rot. Bonds2

About N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide

N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide (PubChem CID 173478253) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide
PubChem CID173478253
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC NameN-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(C)(C)C)cc1C#Cc1cccc(C#Cc2cc(C(C)(C)C)ccc2NC(C)=O)n1
InChIInChI=1S/C33H35N3O2/c1-22(37)34-30-18-14-26(32(3,4)5)20-24(30)12-16-28-10-9-11-29(36-28)17-13-25-21-27(33(6,7)8)15-19-31(25)35-23(2)38/h9-11,14-15,18-21H,1-8H3,(H,34,37)(H,35,38)
InChIKeyTZCUSBVJZBPROQ-UHFFFAOYSA-N
XLogP6.39
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[6-[2-(2-amino-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylaniline;N-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(2-chloroacetyl)amino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-2-chloroacetamide
CID 158285098
1-[4-tert-butyl-2-[2-[3-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]phenyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-[(4-methoxyphenyl)carbamoylamino]phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-(4-methoxyphenyl)urea;1-[4-tert-butyl-2-[2-[6-[2-[5-tert-butyl-2-(phenylcarbamoylamino)phenyl]ethynyl]-2-pyridinyl]ethynyl]phenyl]-3-phenylurea
CID 157465346
N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 59469562
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
(2-acetamido-5-tert-butylphenyl)-chloromercury
CID 135052440
(2-buta-1,3-diynyl-4-tert-butylphenyl)urea
CID 162406403
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
N-(2-bromo-5-tert-butylphenyl)acetamide
CID 146504103
N-[4-acetyl-2-(2-trimethylsilylethynyl)phenyl]acetamide
CID 141342772
[4-acetamido-3-(2-trimethylsilylethynyl)phenyl] trifluoromethanesulfonate
CID 135051784
N-[6-[2-[4-(2-hydrazinyl-2-oxoethyl)phenyl]ethynyl]-2-pyridinyl]acetamide;dihydrochloride
CID 67030548
methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
CID 101224817

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide?
The IUPAC name of N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide (CID 173478253) is N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide.
What is the SMILES notation for N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide?
The canonical SMILES for N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide is CC(=O)Nc1ccc(C(C)(C)C)cc1C#Cc1cccc(C#Cc2cc(C(C)(C)C)ccc2NC(C)=O)n1.
What is the InChIKey of N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide?
The InChIKey is TZCUSBVJZBPROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-22(37)34-30-18-14-26(32(3,4)5)20-24(30)12-16-28-10-9-11-29(36-28)17-13-25-21-27(33(6,7)8)15-19-31(25)35-23(2)38/h9-11,14-15,18-21H,1-8H3,(H,34,37)(H,35,38).
What are the key properties of N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide?
N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide has a molecular weight of 505.66 g/mol, XLogP of 6.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[6-[2-(2-acetamido-5-tert-butylphenyl)ethynyl]-2-pyridinyl]ethynyl]-4-tert-butylphenyl]acetamide is sourced from PubChem (CID 173478253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).