N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

C16H17FN2O2 — CID 63228453

IUPACN-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H17FN2O2/c1-12(8-9-18)19(2)16(21)14-7-6-13(15(17)11-14)5-3-4-10-20/h6-7,11-12,20H,4,8,10H2,1-2H3
InChIKeyMYONSQFVTPZNCV-UHFFFAOYSA-N
MW288.32 g/mol
LogP1.93
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide

N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (PubChem CID 63228453) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
PubChem CID63228453
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
SMILESCC(CC#N)N(C)C(=O)c1ccc(C#CCCO)c(F)c1
InChIInChI=1S/C16H17FN2O2/c1-12(8-9-18)19(2)16(21)14-7-6-13(15(17)11-14)5-3-4-10-20/h6-7,11-12,20H,4,8,10H2,1-2H3
InChIKeyMYONSQFVTPZNCV-UHFFFAOYSA-N
XLogP1.93
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)-3,4-difluoro-N-methylbenzamide
CID 55175707
N-(1-cyanopropan-2-yl)-4-fluoro-3-methoxy-N-methylbenzamide
CID 81005646
N-(2-ethoxyethyl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide
CID 81036224
4-amino-N-(1-cyanopropan-2-yl)-3,5-difluoro-N-methylbenzamide
CID 55173776
3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 115986816
N-butan-2-yl-3-(4-hydroxybut-1-ynyl)-4-methoxy-N-methylbenzamide
CID 61034218
3-(4-hydroxybut-1-ynyl)-N-(1-hydroxypropan-2-yl)-4-methoxy-N-methylbenzamide
CID 104553597
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
N-(1-cyanopropan-2-yl)-3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 107651371
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642
N-(1-cyanopropan-2-yl)-2-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 55175905

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide (CID 63228453) is N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is CC(CC#N)N(C)C(=O)c1ccc(C#CCCO)c(F)c1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
The InChIKey is MYONSQFVTPZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-12(8-9-18)19(2)16(21)14-7-6-13(15(17)11-14)5-3-4-10-20/h6-7,11-12,20H,4,8,10H2,1-2H3.
What are the key properties of N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide?
N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide has a molecular weight of 288.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-3-fluoro-4-(4-hydroxybut-1-ynyl)-N-methylbenzamide is sourced from PubChem (CID 63228453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).