N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide

C17H17N3O — CID 102821474

IUPACN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#CCN)ccn2)cc1C
InChIInChI=1S/C17H17N3O/c1-12-5-6-15(10-13(12)2)17(21)20-16-11-14(4-3-8-18)7-9-19-16/h5-7,9-11H,8,18H2,1-2H3,(H,19,20,21)
InChIKeyHZADNEJKNIDENU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.26
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide

N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide (PubChem CID 102821474) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide
PubChem CID102821474
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC NameN-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C#CCN)ccn2)cc1C
InChIInChI=1S/C17H17N3O/c1-12-5-6-15(10-13(12)2)17(21)20-16-11-14(4-3-8-18)7-9-19-16/h5-7,9-11H,8,18H2,1-2H3,(H,19,20,21)
InChIKeyHZADNEJKNIDENU-UHFFFAOYSA-N
XLogP2.26
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.26
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

N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-fluoro-3-methylbenzamide
CID 102821459
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-methoxybenzamide
CID 102821471
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]pyridazine-4-carboxamide
CID 102821396
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 102821364
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-5-fluoropyridine-3-carboxamide
CID 102821306
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2,6-dihydroxybenzamide
CID 107690785
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-3,5-dimethylbenzamide
CID 102821002
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-2-phenylacetamide
CID 102821435
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]octanamide
CID 102821254
3-(3-aminoprop-1-ynyl)-N-(5-methyl-2-pyridinyl)benzamide
CID 60821779
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-4-methylsulfanylbenzamide
CID 102820800

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide (CID 102821474) is N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2cc(C#CCN)ccn2)cc1C.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide?
The InChIKey is HZADNEJKNIDENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12-5-6-15(10-13(12)2)17(21)20-16-11-14(4-3-8-18)7-9-19-16/h5-7,9-11H,8,18H2,1-2H3,(H,19,20,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide?
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 102821474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).