2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide

C25H26N6O3 — CID 2722800

IUPAC2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H26N6O3/c1-25(2,24(33)27-19-10-12-20(34-3)13-11-19)30(16-18-7-6-14-26-15-18)23(32)17-31-22-9-5-4-8-21(22)28-29-31/h4-15H,16-17H2,1-3H3,(H,27,33)
InChIKeyGTOKFPWRWLZHLQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.28
Rot. Bonds8

About 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide (PubChem CID 2722800) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
PubChem CID2722800
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C25H26N6O3/c1-25(2,24(33)27-19-10-12-20(34-3)13-11-19)30(16-18-7-6-14-26-15-18)23(32)17-31-22-9-5-4-8-21(22)28-29-31/h4-15H,16-17H2,1-3H3,(H,27,33)
InChIKeyGTOKFPWRWLZHLQ-UHFFFAOYSA-N
XLogP3.28
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-methylpropanamide
CID 2723018
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-methylpropanamide
CID 2722845
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 4110406
N-(1,3-benzodioxol-5-yl)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-2-methylpropanamide
CID 5182688
2-(benzotriazol-1-yl)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2722754
2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820390
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
CID 43820447
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 1494909
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
CID 3587281
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 44537519
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3,4-dimethoxyphenyl)-N-[4-(dimethylamino)phenyl]acetamide
CID 4534815
2-[[2-(benzotriazol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43820186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide?
The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide (CID 2722800) is 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide.
What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide?
The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide is COc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide?
The InChIKey is GTOKFPWRWLZHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-25(2,24(33)27-19-10-12-20(34-3)13-11-19)30(16-18-7-6-14-26-15-18)23(32)17-31-22-9-5-4-8-21(22)28-29-31/h4-15H,16-17H2,1-3H3,(H,27,33).
What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide?
2-[[2-(benzotriazol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide has a molecular weight of 458.52 g/mol, XLogP of 3.28, 8 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-ylmethyl)amino]-N-(4-methoxyphenyl)-2-methylpropanamide is sourced from PubChem (CID 2722800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).