N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide

C14H15ClN2O3 — CID 81270841

IUPACN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C14H15ClN2O3/c15-11-3-4-12(10(8-11)2-1-5-16)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18)
InChIKeyCQIJCSDRKLWMFY-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.00
Rot. Bonds2

About N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide (PubChem CID 81270841) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
PubChem CID81270841
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC NameN-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide
SMILESNCC#Cc1cc(Cl)ccc1NC(=O)C1COCCO1
InChIInChI=1S/C14H15ClN2O3/c15-11-3-4-12(10(8-11)2-1-5-16)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18)
InChIKeyCQIJCSDRKLWMFY-UHFFFAOYSA-N
XLogP1.00
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]oxolane-3-carboxamide
CID 81271078
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,4-dioxane-2-carboxamide
CID 62804364
N-[4-(3-aminoprop-1-ynyl)-2-ethylphenyl]-1,4-dioxane-2-carboxamide
CID 81288528
N-[4-chloro-2-(4-hydroxybut-1-ynyl)phenyl]oxolane-2-carboxamide
CID 81264318
1-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-cyclohexylurea
CID 81280608
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]thiolane-3-carboxamide
CID 81270599
N-(2-cyano-4-fluorophenyl)-1,4-dioxane-2-carboxamide
CID 79954692
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-1,4-dioxane-2-carboxamide
CID 82747691
(2R)-N-(4-chloro-2-cyanophenyl)oxolane-2-carboxamide
CID 126837214
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-2,2-dimethylbutanamide
CID 81271509
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-3-chlorothiophene-2-carboxamide
CID 81270986
3-chloro-4-(1,4-dioxane-2-carbonylamino)benzenesulfonyl chloride
CID 62799378

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide (CID 81270841) is N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide is NCC#Cc1cc(Cl)ccc1NC(=O)C1COCCO1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide?
The InChIKey is CQIJCSDRKLWMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c15-11-3-4-12(10(8-11)2-1-5-16)17-14(18)13-9-19-6-7-20-13/h3-4,8,13H,5-7,9,16H2,(H,17,18).
What are the key properties of N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide?
N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide has a molecular weight of 294.74 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)-4-chlorophenyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 81270841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).