methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate

C18H23N5O4 — CID 71911699

IUPACmethyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)c2ccccc2NC(=O)C(C)(C)C)nn1
InChIInChI=1S/C18H23N5O4/c1-18(2,3)17(26)20-14-8-6-5-7-13(14)16(25)19-9-12-10-23(22-21-12)11-15(24)27-4/h5-8,10H,9,11H2,1-4H3,(H,19,25)(H,20,26)
InChIKeyBJCNDMFRWNQXKM-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.37
Rot. Bonds6

About methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 71911699) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate
PubChem CID71911699
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Namemethyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)c2ccccc2NC(=O)C(C)(C)C)nn1
InChIInChI=1S/C18H23N5O4/c1-18(2,3)17(26)20-14-8-6-5-7-13(14)16(25)19-9-12-10-23(22-21-12)11-15(24)27-4/h5-8,10H,9,11H2,1-4H3,(H,19,25)(H,20,26)
InChIKeyBJCNDMFRWNQXKM-UHFFFAOYSA-N
XLogP1.37
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate with MolForge

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Related Compounds

2-(2,2-dimethylpropanoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 134110201
2-[4-[[(2-tert-butylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698533
2-[4-[[[2-(2-methoxyethoxy)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698655
2-[4-[[[2-(propylsulfonylamino)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698880
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
2-[4-[[(2-methylsulfanylpyridine-3-carbonyl)amino]methyl]triazol-1-yl]acetic acid
CID 115457541
3-[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]propanoic acid
CID 1494019
2-[4-[(2-carbamoylanilino)methyl]triazol-1-yl]acetic acid
CID 115457975
2-[4-[[[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698292
methyl 2-[4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]triazol-1-yl]acetate
CID 119994918
2-(2,2-dimethylpropanoylamino)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate (CID 71911699) is methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CNC(=O)c2ccccc2NC(=O)C(C)(C)C)nn1.
What is the InChIKey of methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is BJCNDMFRWNQXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-18(2,3)17(26)20-14-8-6-5-7-13(14)16(25)19-9-12-10-23(22-21-12)11-15(24)27-4/h5-8,10H,9,11H2,1-4H3,(H,19,25)(H,20,26).
What are the key properties of methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 373.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-(2,2-dimethylpropanoylamino)benzoyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 71911699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).