ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

C22H26N6O4 — CID 53121107

IUPACethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)cc1
InChIInChI=1S/C22H26N6O4/c1-4-32-21(30)15-5-8-17(9-6-15)25-22(31)23-11-12-28-19-10-7-16(13-18(19)26-27-28)20(29)24-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,29)(H2,23,25,31)
InChIKeyZSPQQAMDBWHRJM-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.57
Rot. Bonds8

About ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate

ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (PubChem CID 53121107) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
PubChem CID53121107
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Nameethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)cc1
InChIInChI=1S/C22H26N6O4/c1-4-32-21(30)15-5-8-17(9-6-15)25-22(31)23-11-12-28-19-10-7-16(13-18(19)26-27-28)20(29)24-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,29)(H2,23,25,31)
InChIKeyZSPQQAMDBWHRJM-UHFFFAOYSA-N
XLogP2.57
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[(4-bromophenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121111
1-[2-(phenylcarbamoylamino)ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121084
methyl 3-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121135
1-[2-[(2,4-dimethoxyphenyl)carbamoylamino]ethyl]-N-propan-2-ylbenzotriazole-5-carboxamide
CID 53121118
N-cyclopentyl-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121165
N-cyclopentyl-1-[2-[(3,5-dimethylphenyl)carbamoylamino]ethyl]benzotriazole-5-carboxamide
CID 53121155
N,N-diethyl-1-[2-(phenylcarbamoylamino)ethyl]benzotriazole-5-carboxamide
CID 53121059
1-(4-methylphenyl)-3-[2-[5-(propan-2-ylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110985
ethyl 4-[(1-cyclopentylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051674
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
N-[(2S)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075614
N-[(2R)-1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-propylbenzotriazole-5-carboxamide
CID 95075615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate (CID 53121107) is ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCCn2nnc3cc(C(=O)NC(C)C)ccc32)cc1.
What is the InChIKey of ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
The InChIKey is ZSPQQAMDBWHRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-4-32-21(30)15-5-8-17(9-6-15)25-22(31)23-11-12-28-19-10-7-16(13-18(19)26-27-28)20(29)24-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3,(H,24,29)(H2,23,25,31).
What are the key properties of ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate?
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate has a molecular weight of 438.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate is sourced from PubChem (CID 53121107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).