ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate

C16H22N4O3 — CID 78902105

IUPACethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C16H22N4O3/c1-4-9-19(11-15(21)23-6-3)16(22)12-7-8-14-13(10-12)17-18-20(14)5-2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyWXRDXGMZBBNLRE-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.87
Rot. Bonds7

About ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate

ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate (PubChem CID 78902105) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate
PubChem CID78902105
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate
SMILESCCCN(CC(=O)OCC)C(=O)c1ccc2c(c1)nnn2CC
InChIInChI=1S/C16H22N4O3/c1-4-9-19(11-15(21)23-6-3)16(22)12-7-8-14-13(10-12)17-18-20(14)5-2/h7-8,10H,4-6,9,11H2,1-3H3
InChIKeyWXRDXGMZBBNLRE-UHFFFAOYSA-N
XLogP1.87
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-(2-hydroxyethyl)-N-methylbenzotriazole-5-carboxamide
CID 60740881
ethyl 2-[1,3-benzothiazole-6-carbonyl(propyl)amino]acetate
CID 61012902
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
CID 103736240
ethyl 2-[(2-fluoropyridine-4-carbonyl)-propylamino]acetate
CID 55007165
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
1-ethyl-N-methyl-N-[2-(3-methylphenoxy)ethyl]benzotriazole-5-carboxamide
CID 26980273
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
N-cyclopropyl-1-ethyl-N-[(4-ethylphenyl)methyl]benzotriazole-5-carboxamide
CID 86925513

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate?
The IUPAC name of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate (CID 78902105) is ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate?
The canonical SMILES for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate is CCCN(CC(=O)OCC)C(=O)c1ccc2c(c1)nnn2CC.
What is the InChIKey of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate?
The InChIKey is WXRDXGMZBBNLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-9-19(11-15(21)23-6-3)16(22)12-7-8-14-13(10-12)17-18-20(14)5-2/h7-8,10H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate?
ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate has a molecular weight of 318.38 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylbenzotriazole-5-carbonyl)-propylamino]acetate is sourced from PubChem (CID 78902105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).