3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide

C16H19N3O2 — CID 63286904

IUPAC3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C16H19N3O2/c1-21-12-11-19(10-4-9-18)16(20)15-7-2-5-14(13-15)6-3-8-17/h2,5,7,13H,4,8,10-12,17H2,1H3
InChIKeyKDDUBFQODJEMIT-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.00
Rot. Bonds6

About 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide

3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide (PubChem CID 63286904) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
PubChem CID63286904
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide
SMILESCOCCN(CCC#N)C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C16H19N3O2/c1-21-12-11-19(10-4-9-18)16(20)15-7-2-5-14(13-15)6-3-8-17/h2,5,7,13H,4,8,10-12,17H2,1H3
InChIKeyKDDUBFQODJEMIT-UHFFFAOYSA-N
XLogP1.00
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.00
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

5-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 79684439
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
3-(3-aminoprop-1-ynyl)-N,N-diethylbenzamide
CID 60821032
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 63799883
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107075274
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
3-(3-aminoprop-1-ynyl)-N,N-bis(2-methylpropyl)benzamide
CID 61378884
N-(2-cyanoethyl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 63237168
3-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methoxyethyl)benzamide
CID 71869269
4-bromo-N-(2-cyanoethyl)-3-fluoro-N-(2-methoxyethyl)benzamide
CID 63237307
N,N-bis(2-cyanoethyl)-3-methylbenzamide
CID 2204619
N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,4,6-trimethylbenzamide
CID 63286185

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide (CID 63286904) is 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide is COCCN(CCC#N)C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide?
The InChIKey is KDDUBFQODJEMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-21-12-11-19(10-4-9-18)16(20)15-7-2-5-14(13-15)6-3-8-17/h2,5,7,13H,4,8,10-12,17H2,1H3.
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide?
3-(3-aminoprop-1-ynyl)-N-(2-cyanoethyl)-N-(2-methoxyethyl)benzamide has a molecular weight of 285.35 g/mol, XLogP of 1.00, 6 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-cyanoethyl)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 63286904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).