N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide

C19H27N3O — CID 122147444

IUPACN-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ccc(C)c(N2CCC(N(C)C)C2)c1
InChIInChI=1S/C19H27N3O/c1-5-6-7-8-19(23)20-16-10-9-15(2)18(13-16)22-12-11-17(14-22)21(3)4/h1,9-10,13,17H,6-8,11-12,14H2,2-4H3,(H,20,23)
InChIKeyGSLYUIIRXQTRQN-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.88
Rot. Bonds6

About N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide

N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide (PubChem CID 122147444) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide
PubChem CID122147444
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC NameN-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide
SMILESC#CCCCC(=O)Nc1ccc(C)c(N2CCC(N(C)C)C2)c1
InChIInChI=1S/C19H27N3O/c1-5-6-7-8-19(23)20-16-10-9-15(2)18(13-16)22-12-11-17(14-22)21(3)4/h1,9-10,13,17H,6-8,11-12,14H2,2-4H3,(H,20,23)
InChIKeyGSLYUIIRXQTRQN-UHFFFAOYSA-N
XLogP2.88
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide?
The IUPAC name of N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide (CID 122147444) is N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide?
The canonical SMILES for N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide is C#CCCCC(=O)Nc1ccc(C)c(N2CCC(N(C)C)C2)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide?
The InChIKey is GSLYUIIRXQTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-5-6-7-8-19(23)20-16-10-9-15(2)18(13-16)22-12-11-17(14-22)21(3)4/h1,9-10,13,17H,6-8,11-12,14H2,2-4H3,(H,20,23).
What are the key properties of N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide?
N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide has a molecular weight of 313.45 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylphenyl]hex-5-ynamide is sourced from PubChem (CID 122147444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).