N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide

C18H17NO2 — CID 24676247

IUPACN-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C18H17NO2/c1-4-14-6-5-7-16(12-14)19-18(20)15-8-10-17(11-9-15)21-13(2)3/h1,5-13H,2-3H3,(H,19,20)
InChIKeyCBBFVAXPTIWSNL-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.71
Rot. Bonds4

About N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide

N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide (PubChem CID 24676247) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
PubChem CID24676247
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC NameN-(3-ethynylphenyl)-4-propan-2-yloxybenzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C18H17NO2/c1-4-14-6-5-7-16(12-14)19-18(20)15-8-10-17(11-9-15)21-13(2)3/h1,5-13H,2-3H3,(H,19,20)
InChIKeyCBBFVAXPTIWSNL-UHFFFAOYSA-N
XLogP3.71
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-(3-chlorophenyl)-4-propan-2-yloxybenzamide
CID 823397
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
N-[3-[(1S)-1-hydroxyethyl]phenyl]-4-propan-2-yloxybenzamide
CID 100803572
N-(3-ethynylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 51337878
4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
N-naphthalen-2-yl-4-propan-2-yloxybenzamide
CID 823400
4-bromo-N-(3-propan-2-yloxyphenyl)benzamide
CID 54791087
4-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096762

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide?
The IUPAC name of N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide (CID 24676247) is N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide is C#Cc1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide?
The InChIKey is CBBFVAXPTIWSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-4-14-6-5-7-16(12-14)19-18(20)15-8-10-17(11-9-15)21-13(2)3/h1,5-13H,2-3H3,(H,19,20).
What are the key properties of N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide?
N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide has a molecular weight of 279.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 24676247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).