ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate

C20H24N4O2 — CID 118230372

IUPACethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C20H24N4O2/c1-2-26-20(25)13-8-14-23(15-17-9-4-3-5-10-17)16-24-19-12-7-6-11-18(19)21-22-24/h3-7,9-12H,2,8,13-16H2,1H3
InChIKeyXXBSNXFTCXLIGP-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.23
Rot. Bonds9

About ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate

ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate (PubChem CID 118230372) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate
PubChem CID118230372
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Nameethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccccc1)Cn1nnc2ccccc21
InChIInChI=1S/C20H24N4O2/c1-2-26-20(25)13-8-14-23(15-17-9-4-3-5-10-17)16-24-19-12-7-6-11-18(19)21-22-24/h3-7,9-12H,2,8,13-16H2,1H3
InChIKeyXXBSNXFTCXLIGP-UHFFFAOYSA-N
XLogP3.23
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359
2-(benzotriazol-1-yl)-N-benzyl-N-ethylacetamide
CID 166191100
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 4-[3-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]propyl-benzylamino]butanoate
CID 19963000
diethyl 2-(benzotriazol-1-ylmethyl)propanedioate
CID 10039908
ethyl 5-[2-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]sulfanyl]ethyl-benzylamino]pentanoate
CID 19962971
ethyl 7-[benzyl(chloro)amino]heptanoate
CID 89017228
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
ethyl 5-[2-[[bis[[1-(5-ethoxy-5-oxopentyl)benzimidazol-2-yl]methyl]amino]methyl]benzimidazol-1-yl]pentanoate
CID 71311005

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate?
The IUPAC name of ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate (CID 118230372) is ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate?
The canonical SMILES for ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate is CCOC(=O)CCCN(Cc1ccccc1)Cn1nnc2ccccc21.
What is the InChIKey of ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate?
The InChIKey is XXBSNXFTCXLIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-26-20(25)13-8-14-23(15-17-9-4-3-5-10-17)16-24-19-12-7-6-11-18(19)21-22-24/h3-7,9-12H,2,8,13-16H2,1H3.
What are the key properties of ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate?
ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate has a molecular weight of 352.44 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzotriazol-1-ylmethyl(benzyl)amino]butanoate is sourced from PubChem (CID 118230372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).