methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

C21H24N6O4 — CID 53121135

IUPACmethyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c1
InChIInChI=1S/C21H24N6O4/c1-13(2)23-19(28)14-7-8-18-17(12-14)25-26-27(18)10-9-22-21(30)24-16-6-4-5-15(11-16)20(29)31-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,28)(H2,22,24,30)
InChIKeyARGZKNVMAFLARM-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.18
Rot. Bonds7

About methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (PubChem CID 53121135) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
PubChem CID53121135
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Namemethyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c1
InChIInChI=1S/C21H24N6O4/c1-13(2)23-19(28)14-7-8-18-17(12-14)25-26-27(18)10-9-22-21(30)24-16-6-4-5-15(11-16)20(29)31-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,28)(H2,22,24,30)
InChIKeyARGZKNVMAFLARM-UHFFFAOYSA-N
XLogP2.18
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121118
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
1-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 20974974
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
1-(3-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110994
N-(3-carbamoylphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 22110318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The IUPAC name of methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (CID 53121135) is methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The canonical SMILES for methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)c1.
What is the InChIKey of methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The InChIKey is ARGZKNVMAFLARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-13(2)23-19(28)14-7-8-18-17(12-14)25-26-27(18)10-9-22-21(30)24-16-6-4-5-15(11-16)20(29)31-3/h4-8,11-13H,9-10H2,1-3H3,(H,23,28)(H2,22,24,30).
What are the key properties of methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate has a molecular weight of 424.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 53121135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).