[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

C19H19FN4O3 — CID 9104651

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N(C)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C19H19FN4O3/c1-3-24-17-8-7-14(10-16(17)21-22-24)19(26)27-12-18(25)23(2)11-13-5-4-6-15(20)9-13/h4-10H,3,11-12H2,1-2H3
InChIKeyQYULJLQDGWVMDB-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.41
Rot. Bonds6

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (PubChem CID 9104651) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
PubChem CID9104651
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCC(=O)N(C)Cc3cccc(F)c3)ccc21
InChIInChI=1S/C19H19FN4O3/c1-3-24-17-8-7-14(10-16(17)21-22-24)19(26)27-12-18(25)23(2)11-13-5-4-6-15(20)9-13/h4-10H,3,11-12H2,1-2H3
InChIKeyQYULJLQDGWVMDB-UHFFFAOYSA-N
XLogP2.41
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Propan-2-yl 4-[(1-ethylbenzotriazole-5-carbonyl)amino]benzoate
CID 9100473
Ethyl 4-[[2-(benzotriazol-1-yl)acetyl]amino]benzoate
CID 657481
1-(1-Methoxypropan-2-yl)benzotriazole-5-carboxylic acid
CID 10263467
1-(2-methoxy-ethyl)-1H-benzotriazole-5-carboxylic acid
CID 10398583
1-(2-Ethoxyethyl)benzotriazole-5-carboxylic acid
CID 10421571
4-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645249
3-[[2-(1-Benzotriazolyl)-1-oxoethyl]amino]benzoic acid methyl ester
CID 645762
4-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 863081
Ethyl 3-(1-ethyl-1H-1,2,3-benzotriazole-5-amido)benzoate
CID 16024913
1-[(3,5-Difluorophenyl)methyl]benzotriazole-5-carboxylic acid
CID 10446870
[2-(N-methylanilino)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 16307048
3-(3-Benzotriazol-1-yl-propionylamino)-benzoic acid ethyl ester
CID 645409

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate (CID 9104651) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCC(=O)N(C)Cc3cccc(F)c3)ccc21.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is QYULJLQDGWVMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-3-24-17-8-7-14(10-16(17)21-22-24)19(26)27-12-18(25)23(2)11-13-5-4-6-15(20)9-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 9104651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).