3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide

C20H21N5O2 — CID 56912426

IUPAC3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2CCN(C(=O)Cn3nc4ccccc4n3)C2)c1
InChIInChI=1S/C20H21N5O2/c21-20(27)16-5-3-4-14(11-16)10-15-8-9-24(12-15)19(26)13-25-22-17-6-1-2-7-18(17)23-25/h1-7,11,15H,8-10,12-13H2,(H2,21,27)
InChIKeyAVDWNGLBPGBSIQ-UHFFFAOYSA-N
MW363.42 g/mol
LogP1.62
Rot. Bonds5

About 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide

3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 56912426) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID56912426
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide
SMILESNC(=O)c1cccc(CC2CCN(C(=O)Cn3nc4ccccc4n3)C2)c1
InChIInChI=1S/C20H21N5O2/c21-20(27)16-5-3-4-14(11-16)10-15-8-9-24(12-15)19(26)13-25-22-17-6-1-2-7-18(17)23-25/h1-7,11,15H,8-10,12-13H2,(H2,21,27)
InChIKeyAVDWNGLBPGBSIQ-UHFFFAOYSA-N
XLogP1.62
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide (CID 56912426) is 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide is NC(=O)c1cccc(CC2CCN(C(=O)Cn3nc4ccccc4n3)C2)c1.
What is the InChIKey of 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is AVDWNGLBPGBSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-20(27)16-5-3-4-14(11-16)10-15-8-9-24(12-15)19(26)13-25-22-17-6-1-2-7-18(17)23-25/h1-7,11,15H,8-10,12-13H2,(H2,21,27).
What are the key properties of 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide?
3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 363.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(benzotriazol-2-yl)acetyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 56912426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).