N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide

C13H14ClN3O2 — CID 81295463

IUPACN-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
SMILESCN(CC(N)=O)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c1-17(8-12(16)18)13(19)10-5-4-9(3-2-6-15)11(14)7-10/h4-5,7H,6,8,15H2,1H3,(H2,16,18)
InChIKeySASPBEUPDORNHR-UHFFFAOYSA-N
MW279.73 g/mol
LogP0.21
Rot. Bonds3

About N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide

N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide (PubChem CID 81295463) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
PubChem CID81295463
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC NameN-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
SMILESCN(CC(N)=O)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C13H14ClN3O2/c1-17(8-12(16)18)13(19)10-5-4-9(3-2-6-15)11(14)7-10/h4-5,7H,6,8,15H2,1H3,(H2,16,18)
InChIKeySASPBEUPDORNHR-UHFFFAOYSA-N
XLogP0.21
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 81294763
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)-N-methylbenzamide
CID 81291757
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2,3,3-trimethylbutyl)benzamide
CID 83145803
3-(3-aminoprop-1-ynyl)-4-methoxy-N-methyl-N-propylbenzamide
CID 54910570
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 106406839

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide (CID 81295463) is N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide is CN(CC(N)=O)C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide?
The InChIKey is SASPBEUPDORNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17(8-12(16)18)13(19)10-5-4-9(3-2-6-15)11(14)7-10/h4-5,7H,6,8,15H2,1H3,(H2,16,18).
What are the key properties of N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide?
N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide has a molecular weight of 279.73 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide is sourced from PubChem (CID 81295463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).