methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate

C19H20N4O5 — CID 17425922

IUPACmethyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N4O5/c1-26-16-7-5-11(9-17(16)27-2)14(10-18(24)28-3)20-19(25)12-4-6-13-15(8-12)22-23-21-13/h4-9,14H,10H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyZFKZBBBNYQZTMB-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.01
Rot. Bonds7

About methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 17425922) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID17425922
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namemethyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H20N4O5/c1-26-16-7-5-11(9-17(16)27-2)14(10-18(24)28-3)20-19(25)12-4-6-13-15(8-12)22-23-21-13/h4-9,14H,10H2,1-3H3,(H,20,25)(H,21,22,23)
InChIKeyZFKZBBBNYQZTMB-UHFFFAOYSA-N
XLogP2.01
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoate
CID 17439253
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[[3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 46637244
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(trifluoromethylsulfonyl)benzoyl]amino]propanoate
CID 46597144
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-(3-methylbutoxy)benzoyl]amino]propanoate
CID 46657435
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
methyl 3-(3,4-dimethoxyphenyl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]propanoate
CID 55490451
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate (CID 17425922) is methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)c1ccc2n[nH]nc2c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is ZFKZBBBNYQZTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-26-16-7-5-11(9-17(16)27-2)14(10-18(24)28-3)20-19(25)12-4-6-13-15(8-12)22-23-21-13/h4-9,14H,10H2,1-3H3,(H,20,25)(H,21,22,23).
What are the key properties of methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 384.39 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 17425922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).