5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide

C17H21N3O — CID 65310437

IUPAC5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C17H21N3O/c1-4-20(12-13(2)11-19)17(21)16-10-15(6-5-9-18)8-7-14(16)3/h7-8,10,13H,4,9,12,18H2,1-3H3
InChIKeyGDEQEKMLBLOMTB-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.93
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide

5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide (PubChem CID 65310437) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide
PubChem CID65310437
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide
SMILESCCN(CC(C)C#N)C(=O)c1cc(C#CCN)ccc1C
InChIInChI=1S/C17H21N3O/c1-4-20(12-13(2)11-19)17(21)16-10-15(6-5-9-18)8-7-14(16)3/h7-8,10,13H,4,9,12,18H2,1-3H3
InChIKeyGDEQEKMLBLOMTB-UHFFFAOYSA-N
XLogP1.93
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
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

5-(3-aminoprop-1-ynyl)-N-ethyl-2-methyl-N-(2-methylbutyl)benzamide
CID 79482914
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-2-methylbenzamide
CID 65310599
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
N-ethyl-N-(2-hydroxyethyl)-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65310712
N-(2-cyanopropyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503366
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-methyl-N-propylbenzamide
CID 65310176
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
5-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79376979
3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
4-amino-2-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 61110331
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-2-yl)-2-methylbenzamide
CID 65310546

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide (CID 65310437) is 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide is CCN(CC(C)C#N)C(=O)c1cc(C#CCN)ccc1C.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide?
The InChIKey is GDEQEKMLBLOMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-20(12-13(2)11-19)17(21)16-10-15(6-5-9-18)8-7-14(16)3/h7-8,10,13H,4,9,12,18H2,1-3H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide?
5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide has a molecular weight of 283.38 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 5-(3-aminoprop-1-ynyl)-N-(2-cyanopropyl)-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 65310437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).