2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide

C24H24N6O3 — CID 650235

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C24H24N6O3/c1-33-15-14-26-24(32)23(18-8-3-2-4-9-18)30(19-10-7-13-25-16-19)22(31)17-29-21-12-6-5-11-20(21)27-28-29/h2-13,16,23H,14-15,17H2,1H3,(H,26,32)
InChIKeyFSOSRSUPOINGRY-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.36
Rot. Bonds9

About 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide

2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide (PubChem CID 650235) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide
PubChem CID650235
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide
SMILESCOCCNC(=O)C(c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1
InChIInChI=1S/C24H24N6O3/c1-33-15-14-26-24(32)23(18-8-3-2-4-9-18)30(19-10-7-13-25-16-19)22(31)17-29-21-12-6-5-11-20(21)27-28-29/h2-13,16,23H,14-15,17H2,1H3,(H,26,32)
InChIKeyFSOSRSUPOINGRY-UHFFFAOYSA-N
XLogP2.36
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ML300-based SC inhibitor 24
CID 156027221
ML300-based SC inhibitor 25
CID 156027222
ML300-based SC inhibitor 22
CID 156027219
ML300-based SC inhibitor 23
CID 156027220
2-[2-(1,2,3-Benzotriazol-1-YL)-N-benzylacetamido]-N-(2-methoxyethyl)-2-(pyridin-3-YL)acetamide
CID 3212185
Nampt-IN-3
CID 137634086
N-[4-[[2-(benzotriazol-1-yl)acetyl]-[2-(tert-butylamino)-1-(1-methylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]-2-methylpropanamide
CID 154732769
ML300-based SC inhibitor 26
CID 156027223
2-[(2-Benzotriazol-1-yl-acetyl)-(4-fluoro-phenyl)-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 647258
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 654485
2-[(4-Acetyl-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-N-benzyl-2-pyridin-2-yl-acetamide
CID 3185139
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(3-methyl-butyl)-2-pyridin-3-yl-acetamide
CID 3198502

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide (CID 650235) is 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide is COCCNC(=O)C(c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccnc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
The InChIKey is FSOSRSUPOINGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-33-15-14-26-24(32)23(18-8-3-2-4-9-18)30(19-10-7-13-25-16-19)22(31)17-29-21-12-6-5-11-20(21)27-28-29/h2-13,16,23H,14-15,17H2,1H3,(H,26,32).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide?
2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide has a molecular weight of 444.50 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzotriazol-1-yl)acetyl]-pyridin-3-ylamino]-N-(2-methoxyethyl)-2-phenylacetamide is sourced from PubChem (CID 650235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).