2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

C32H36N6O3 — CID 3191645

IUPAC2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H36N6O3/c39-30(22-37-29-11-5-4-10-28(29)35-36-37)38(26-14-12-24(13-15-26)23-7-2-1-3-8-23)31(25-16-18-33-19-17-25)32(40)34-21-27-9-6-20-41-27/h4-5,10-19,23,27,31H,1-3,6-9,20-22H2,(H,34,40)
InChIKeyXSPFUEFEGHUPNN-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.94
Rot. Bonds9

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3191645) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
PubChem CID3191645
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
SMILESO=C(NCC1CCCO1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C32H36N6O3/c39-30(22-37-29-11-5-4-10-28(29)35-36-37)38(26-14-12-24(13-15-26)23-7-2-1-3-8-23)31(25-16-18-33-19-17-25)32(40)34-21-27-9-6-20-41-27/h4-5,10-19,23,27,31H,1-3,6-9,20-22H2,(H,34,40)
InChIKeyXSPFUEFEGHUPNN-UHFFFAOYSA-N
XLogP4.94
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-propan-2-ylanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 25313343
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312672
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-3-methyl-4-(tetrazol-1-yl)anilino]-N-[[(2R)-oxolan-2-yl]methyl]-2-pyridin-4-ylacetamide
CID 98098711
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 25313131
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methylanilino)-2-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 25312827
(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98098491
(2R)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098475
(2R)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[(2S)-butan-2-yl]anilino]-N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylacetamide
CID 25313450
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40965154
methyl 4-[1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethyl]benzoate
CID 3191667
methyl 4-[(1R)-1-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]benzoate
CID 98098753
(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-fluoroanilino)-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 25313986

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3191645) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is O=C(NCC1CCCO1)C(c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
The InChIKey is XSPFUEFEGHUPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c39-30(22-37-29-11-5-4-10-28(29)35-36-37)38(26-14-12-24(13-15-26)23-7-2-1-3-8-23)31(25-16-18-33-19-17-25)32(40)34-21-27-9-6-20-41-27/h4-5,10-19,23,27,31H,1-3,6-9,20-22H2,(H,34,40).
What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 552.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-4-cyclohexylanilino)-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3191645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).