4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide

C16H21N3O2 — CID 106279826

IUPAC4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide
SMILESCNC(=O)C(C)(C)CNC(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H21N3O2/c1-16(2,15(21)18-3)11-19-14(20)13-8-6-12(7-9-13)5-4-10-17/h6-9H,10-11,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyCIBMQVRNOPMOKC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.50
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide

4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide (PubChem CID 106279826) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide
PubChem CID106279826
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide
SMILESCNC(=O)C(C)(C)CNC(=O)c1ccc(C#CCN)cc1
InChIInChI=1S/C16H21N3O2/c1-16(2,15(21)18-3)11-19-14(20)13-8-6-12(7-9-13)5-4-10-17/h6-9H,10-11,17H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyCIBMQVRNOPMOKC-UHFFFAOYSA-N
XLogP0.50
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.50
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

N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 106279785
4-(3-aminoprop-1-ynyl)-N-(3-methylbutyl)benzamide
CID 54922312
4-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)benzamide
CID 65043007
N-(4-aminobutyl)-4-(3-aminoprop-1-ynyl)benzamide
CID 172548745
4-(3-aminoprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzamide
CID 115521811
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-methyl-4-(methylamino)benzamide
CID 106280162
4-(3-aminoprop-1-ynyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376176
4-(3-aminoprop-1-ynyl)-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 63309459
4-(3-aminoprop-1-ynyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]benzamide
CID 62979614
4-(3-aminoprop-1-ynyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385792
4-(3-aminoprop-1-ynyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 106376208
N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106279641

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide (CID 106279826) is 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide is CNC(=O)C(C)(C)CNC(=O)c1ccc(C#CCN)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide?
The InChIKey is CIBMQVRNOPMOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,15(21)18-3)11-19-14(20)13-8-6-12(7-9-13)5-4-10-17/h6-9H,10-11,17H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide?
4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide has a molecular weight of 287.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]benzamide is sourced from PubChem (CID 106279826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).