N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide

C18H25NO2 — CID 107578011

IUPACN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide
SMILESCc1cc(C#CCO)cc(NC(=O)CC(C)C(C)(C)C)c1
InChIInChI=1S/C18H25NO2/c1-13-9-15(7-6-8-20)12-16(10-13)19-17(21)11-14(2)18(3,4)5/h9-10,12,14,20H,8,11H2,1-5H3,(H,19,21)
InChIKeySDCUWOPCUNDIRQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.35
Rot. Bonds3

About N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide (PubChem CID 107578011) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide
PubChem CID107578011
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide
SMILESCc1cc(C#CCO)cc(NC(=O)CC(C)C(C)(C)C)c1
InChIInChI=1S/C18H25NO2/c1-13-9-15(7-6-8-20)12-16(10-13)19-17(21)11-14(2)18(3,4)5/h9-10,12,14,20H,8,11H2,1-5H3,(H,19,21)
InChIKeySDCUWOPCUNDIRQ-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methylpentanamide
CID 107577890
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methoxy-2-methylpropanamide
CID 107578023
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2,2-dimethylbutanamide
CID 107577873
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-pyridin-2-ylacetamide
CID 107578033
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 107578019
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxolane-2-carboxamide
CID 107577719
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1H-pyrrole-2-carboxamide
CID 107577901
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]thiadiazole-5-carboxamide
CID 107577931
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107577845
N-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-3,4,4-trimethylpentanamide
CID 63832250
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 107577952
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]urea
CID 107578950

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide (CID 107578011) is N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide is Cc1cc(C#CCO)cc(NC(=O)CC(C)C(C)(C)C)c1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide?
The InChIKey is SDCUWOPCUNDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13-9-15(7-6-8-20)12-16(10-13)19-17(21)11-14(2)18(3,4)5/h9-10,12,14,20H,8,11H2,1-5H3,(H,19,21).
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide?
N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide has a molecular weight of 287.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3,4,4-trimethylpentanamide is sourced from PubChem (CID 107578011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).