5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide

C16H19N3O2 — CID 65310832

IUPAC5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C16H19N3O2/c1-11-4-5-12(3-2-8-17)9-14(11)16(21)18-10-15(20)19-13-6-7-13/h4-5,9,13H,6-8,10,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyHSMQLTWFHDOBIX-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.31
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide

5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide (PubChem CID 65310832) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
PubChem CID65310832
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide
SMILESCc1ccc(C#CCN)cc1C(=O)NCC(=O)NC1CC1
InChIInChI=1S/C16H19N3O2/c1-11-4-5-12(3-2-8-17)9-14(11)16(21)18-10-15(20)19-13-6-7-13/h4-5,9,13H,6-8,10,17H2,1H3,(H,18,21)(H,19,20)
InChIKeyHSMQLTWFHDOBIX-UHFFFAOYSA-N
XLogP0.31
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
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-cyclohexyl-2-methylbenzamide
CID 65310682
5-(3-aminoprop-1-ynyl)-2-methyl-N-(oxan-4-yl)benzamide
CID 65310974
5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
5-(3-aminoprop-1-ynyl)-2-methyl-N-(thiolan-2-ylmethyl)benzamide
CID 80586292
5-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)-2-methylbenzamide
CID 65310396
5-(3-aminoprop-1-ynyl)-N-cyclopropyl-2-methyl-N-propylbenzamide
CID 65310176
5-(3-aminoprop-1-ynyl)-2-methyl-N-(1-methylcyclopentyl)benzamide
CID 65310344
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(3-aminoprop-1-ynyl)-N-(cyclopropylmethyl)-N-ethyl-2-methylbenzamide
CID 65310599
5-(3-aminoprop-1-ynyl)-N-cyclobutyl-N-(2-hydroxyethyl)-2-methylbenzamide
CID 102868159
5-(3-aminoprop-1-ynyl)-2-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 65310134

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide (CID 65310832) is 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide is Cc1ccc(C#CCN)cc1C(=O)NCC(=O)NC1CC1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
The InChIKey is HSMQLTWFHDOBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-4-5-12(3-2-8-17)9-14(11)16(21)18-10-15(20)19-13-6-7-13/h4-5,9,13H,6-8,10,17H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide?
5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide has a molecular weight of 285.35 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzamide is sourced from PubChem (CID 65310832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).