3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide

C17H24N2O2 — CID 61034469

IUPAC3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C17H24N2O2/c1-5-15(6-2)19(3)17(20)14-9-10-16(21-4)13(12-14)8-7-11-18/h9-10,12,15H,5-6,11,18H2,1-4H3
InChIKeyUTHJFDSBNQRNST-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.27
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide

3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide (PubChem CID 61034469) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
PubChem CID61034469
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1ccc(OC)c(C#CCN)c1
InChIInChI=1S/C17H24N2O2/c1-5-15(6-2)19(3)17(20)14-9-10-16(21-4)13(12-14)8-7-11-18/h9-10,12,15H,5-6,11,18H2,1-4H3
InChIKeyUTHJFDSBNQRNST-UHFFFAOYSA-N
XLogP2.27
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.27
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

3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
CID 63699329
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
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-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzamide
CID 81475889
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
N-(2-amino-2-oxoethyl)-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 103103830
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 61033326

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide (CID 61034469) is 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide is CCC(CC)N(C)C(=O)c1ccc(OC)c(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide?
The InChIKey is UTHJFDSBNQRNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-15(6-2)19(3)17(20)14-9-10-16(21-4)13(12-14)8-7-11-18/h9-10,12,15H,5-6,11,18H2,1-4H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide?
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide has a molecular weight of 288.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 61034469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).