3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline

C24H34N4 — CID 166682907

IUPAC3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline
SMILESC#Cc1cnn(CCCCNc2cccc(C=C)c2CN(C)C(C)CCC)c1
InChIInChI=1S/C24H34N4/c1-6-12-20(4)27(5)19-23-22(8-3)13-11-14-24(23)25-15-9-10-16-28-18-21(7-2)17-26-28/h2,8,11,13-14,17-18,20,25H,3,6,9-10,12,15-16,19H2,1,4-5H3
InChIKeySDAVQVIXWIUYOR-UHFFFAOYSA-N
MW378.56 g/mol
LogP5.02
Rot. Bonds12

About 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline

3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline (PubChem CID 166682907) has the molecular formula C24H34N4 and a molecular weight of 378.56 g/mol. Its IUPAC name is 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline
PubChem CID166682907
Molecular FormulaC24H34N4
Molecular Weight378.56 g/mol
Exact Mass378.28
IUPAC Name3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline
SMILESC#Cc1cnn(CCCCNc2cccc(C=C)c2CN(C)C(C)CCC)c1
InChIInChI=1S/C24H34N4/c1-6-12-20(4)27(5)19-23-22(8-3)13-11-14-24(23)25-15-9-10-16-28-18-21(7-2)17-26-28/h2,8,11,13-14,17-18,20,25H,3,6,9-10,12,15-16,19H2,1,4-5H3
InChIKeySDAVQVIXWIUYOR-UHFFFAOYSA-N
XLogP5.02
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
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(4R)-4-methyl-6-(1-pent-4-ynylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 133053844
US11673883, Example 31
CID 132166416
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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline (CID 166682907) is 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline is C#Cc1cnn(CCCCNc2cccc(C=C)c2CN(C)C(C)CCC)c1.
What is the InChIKey of 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline?
The InChIKey is SDAVQVIXWIUYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4/c1-6-12-20(4)27(5)19-23-22(8-3)13-11-14-24(23)25-15-9-10-16-28-18-21(7-2)17-26-28/h2,8,11,13-14,17-18,20,25H,3,6,9-10,12,15-16,19H2,1,4-5H3.
What are the key properties of 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline?
3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline has a molecular weight of 378.56 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-N-[4-(4-ethynylpyrazol-1-yl)butyl]-2-[[methyl(pentan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 166682907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).