2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide

C25H22ClN5O2 — CID 171770290

IUPAC2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
SMILESO=C1CC(c2ccc(N(Cc3cccc(Cl)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1
InChIInChI=1S/C25H22ClN5O2/c26-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-24(32)27-14-19)25(33)16-31-23-7-2-1-6-22(23)28-29-31/h1-12,19H,13-16H2,(H,27,32)
InChIKeyGKNNKBLSYBZKKO-UHFFFAOYSA-N
MW459.94 g/mol
LogP3.92
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide (PubChem CID 171770290) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
PubChem CID171770290
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
SMILESO=C1CC(c2ccc(N(Cc3cccc(Cl)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1
InChIInChI=1S/C25H22ClN5O2/c26-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-24(32)27-14-19)25(33)16-31-23-7-2-1-6-22(23)28-29-31/h1-12,19H,13-16H2,(H,27,32)
InChIKeyGKNNKBLSYBZKKO-UHFFFAOYSA-N
XLogP3.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(2-oxoimidazolidin-4-yl)phenyl]acetamide
CID 171770241
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(2H-triazol-4-yl)phenyl]acetamide
CID 171770253
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 171770305
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[6-[1-(oxan-2-yl)pyrazol-4-yl]-3-pyridinyl]acetamide
CID 171770201
2-(benzotriazol-1-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19323586
2-(benzotriazol-1-yl)-N-[4-(benzylamino)phenyl]-N-(thiophen-3-ylmethyl)acetamide
CID 56932136
2-[4-[[2-(benzotriazol-1-yl)acetyl]-[(3,5-difluorophenyl)methyl]amino]phenyl]acetamide
CID 171770212
2-(benzotriazol-1-yl)-N-[(3-chloro-5-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 171770306
2-(benzotriazol-1-yl)-N-(oxolan-3-ylmethyl)-N-(4-piperidin-4-ylphenyl)acetamide
CID 156907170
N-[(3-chlorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 78982133
2-(benzotriazol-1-yl)-N-(furan-2-ylmethyl)-N-(4-methylphenyl)acetamide
CID 51189023
2-(benzotriazol-1-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 171770171

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide (CID 171770290) is 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide is O=C1CC(c2ccc(N(Cc3cccc(Cl)c3)C(=O)Cn3nnc4ccccc43)cc2)CN1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
The InChIKey is GKNNKBLSYBZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c26-20-5-3-4-17(12-20)15-30(21-10-8-18(9-11-21)19-13-24(32)27-14-19)25(33)16-31-23-7-2-1-6-22(23)28-29-31/h1-12,19H,13-16H2,(H,27,32).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide?
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide has a molecular weight of 459.94 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide is sourced from PubChem (CID 171770290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).