3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide

C16H23N3O2 — CID 63699329

IUPAC3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCN
InChIInChI=1S/C16H23N3O2/c1-18(2)10-11-19(3)16(20)14-7-8-15(21-4)13(12-14)6-5-9-17/h7-8,12H,9-11,17H2,1-4H3
InChIKeyWCFQBNVFFMICRW-UHFFFAOYSA-N
MW289.38 g/mol
LogP0.64
Rot. Bonds5

About 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide

3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide (PubChem CID 63699329) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
PubChem CID63699329
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide
SMILESCOc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCN
InChIInChI=1S/C16H23N3O2/c1-18(2)10-11-19(3)16(20)14-7-8-15(21-4)13(12-14)6-5-9-17/h7-8,12H,9-11,17H2,1-4H3
InChIKeyWCFQBNVFFMICRW-UHFFFAOYSA-N
XLogP0.64
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-4-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428154
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-pentan-3-ylbenzamide
CID 61034469
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)-N,4-dimethylbenzamide
CID 81476949
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
N,N-bis(2-hydroxyethyl)-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61233776
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N,4-dimethylbenzamide
CID 81476306
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)-N,4-dimethylbenzamide
CID 81459793
N-(2-amino-2-oxoethyl)-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 103103830
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
N-butyl-N-ethyl-3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034198

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide (CID 63699329) is 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide is COc1ccc(C(=O)N(C)CCN(C)C)cc1C#CCN.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide?
The InChIKey is WCFQBNVFFMICRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-18(2)10-11-19(3)16(20)14-7-8-15(21-4)13(12-14)6-5-9-17/h7-8,12H,9-11,17H2,1-4H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide?
3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide has a molecular weight of 289.38 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-[2-(dimethylamino)ethyl]-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 63699329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).