4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide

C15H18ClN3O2 — CID 81294763

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
SMILESCCN(CC(=O)NC)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-3-19(10-14(20)18-2)15(21)12-7-6-11(5-4-8-17)13(16)9-12/h6-7,9H,3,8,10,17H2,1-2H3,(H,18,20)
InChIKeyHZUCTGVQUOWLLI-UHFFFAOYSA-N
MW307.78 g/mol
LogP0.86
Rot. Bonds4

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide (PubChem CID 81294763) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
PubChem CID81294763
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
SMILESCCN(CC(=O)NC)C(=O)c1ccc(C#CCN)c(Cl)c1
InChIInChI=1S/C15H18ClN3O2/c1-3-19(10-14(20)18-2)15(21)12-7-6-11(5-4-8-17)13(16)9-12/h6-7,9H,3,8,10,17H2,1-2H3,(H,18,20)
InChIKeyHZUCTGVQUOWLLI-UHFFFAOYSA-N
XLogP0.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 50.86
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-(2-hydroxy-2-methylpropyl)benzamide
CID 81293842
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-methylbenzamide
CID 81295267
4-(3-aminoprop-1-ynyl)-3-chloro-N-(2-hydroxyethyl)-N-propylbenzamide
CID 81294905
N-(2-amino-2-oxoethyl)-4-(3-aminoprop-1-ynyl)-3-chloro-N-methylbenzamide
CID 81295463
4-(3-aminoprop-1-ynyl)-3-chloro-N-(cyclopropylmethyl)-N-propylbenzamide
CID 81294754
4-(3-aminoprop-1-ynyl)-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 81295607
3-(3-aminoprop-1-ynyl)-N,N-diethyl-4-methylbenzamide
CID 81476301
3-chloro-N-ethyl-4-(4-hydroxybut-1-ynyl)-N-propylbenzamide
CID 81290567
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3-chloro-4-iodo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103735187
6-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]pyridine-3-carboxamide
CID 61042399
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide (CID 81294763) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide is CCN(CC(=O)NC)C(=O)c1ccc(C#CCN)c(Cl)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide?
The InChIKey is HZUCTGVQUOWLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-19(10-14(20)18-2)15(21)12-7-6-11(5-4-8-17)13(16)9-12/h6-7,9H,3,8,10,17H2,1-2H3,(H,18,20).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide has a molecular weight of 307.78 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 81294763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).