N-(cyanomethyl)-N-methyl-3-propoxybenzamide

C13H16N2O2 — CID 62253083

IUPACN-(cyanomethyl)-N-methyl-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(C)CC#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-9-17-12-6-4-5-11(10-12)13(16)15(2)8-7-14/h4-6,10H,3,8-9H2,1-2H3
InChIKeyFXWHQOSKCLLUOR-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.07
Rot. Bonds5

About N-(cyanomethyl)-N-methyl-3-propoxybenzamide

N-(cyanomethyl)-N-methyl-3-propoxybenzamide (PubChem CID 62253083) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-3-propoxybenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-3-propoxybenzamide
PubChem CID62253083
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-(cyanomethyl)-N-methyl-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)N(C)CC#N)c1
InChIInChI=1S/C13H16N2O2/c1-3-9-17-12-6-4-5-11(10-12)13(16)15(2)8-7-14/h4-6,10H,3,8-9H2,1-2H3
InChIKeyFXWHQOSKCLLUOR-UHFFFAOYSA-N
XLogP2.07
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-propoxybenzamide
CID 28639811
N-(2-cyanopropyl)-N-methyl-3-propoxybenzamide
CID 55124980
N-[(2-bromophenyl)methyl]-N-methyl-3-propoxybenzamide
CID 55770837
3-propoxybenzamide
CID 22311435
N-(3-aminophenyl)-N-methyl-3-propoxybenzamide
CID 62918808
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
N-(1-amino-1-hydroxyiminopropan-2-yl)-N-methyl-3-propoxybenzamide
CID 76977885
N-(2-cyanoethyl)-N-methyl-4-propoxybenzamide
CID 8778883
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
CID 63223603
acetyl 3-propoxybenzoate
CID 54339605
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-3-propoxybenzamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-3-propoxybenzamide (CID 62253083) is N-(cyanomethyl)-N-methyl-3-propoxybenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-3-propoxybenzamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-3-propoxybenzamide is CCCOc1cccc(C(=O)N(C)CC#N)c1.
What is the InChIKey of N-(cyanomethyl)-N-methyl-3-propoxybenzamide?
The InChIKey is FXWHQOSKCLLUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9-17-12-6-4-5-11(10-12)13(16)15(2)8-7-14/h4-6,10H,3,8-9H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-methyl-3-propoxybenzamide?
N-(cyanomethyl)-N-methyl-3-propoxybenzamide has a molecular weight of 232.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-3-propoxybenzamide is sourced from PubChem (CID 62253083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).