ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

C25H27N3O3 — CID 10645628

IUPACethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESC#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1
InChIInChI=1S/C25H27N3O3/c1-3-13-27-24(26)19-7-9-20(10-8-19)25(30)28-22-12-11-18-6-5-17(14-21(18)16-22)15-23(29)31-4-2/h1,7-12,16-17H,4-6,13-15H2,2H3,(H2,26,27)(H,28,30)
InChIKeyJIJIKWLZLSLOLU-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.34
Rot. Bonds7

About ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (PubChem CID 10645628) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
PubChem CID10645628
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nameethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
SMILESC#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1
InChIInChI=1S/C25H27N3O3/c1-3-13-27-24(26)19-7-9-20(10-8-19)25(30)28-22-12-11-18-6-5-17(14-21(18)16-22)15-23(29)31-4-2/h1,7-12,16-17H,4-6,13-15H2,2H3,(H2,26,27)(H,28,30)
InChIKeyJIJIKWLZLSLOLU-UHFFFAOYSA-N
XLogP3.34
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate (CID 10645628) is ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is C#CC/N=C(\N)c1ccc(C(=O)Nc2ccc3c(c2)CC(CC(=O)OCC)CC3)cc1.
What is the InChIKey of ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is JIJIKWLZLSLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-3-13-27-24(26)19-7-9-20(10-8-19)25(30)28-22-12-11-18-6-5-17(14-21(18)16-22)15-23(29)31-4-2/h1,7-12,16-17H,4-6,13-15H2,2H3,(H2,26,27)(H,28,30).
What are the key properties of ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 417.51 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[[4-(N'-prop-2-ynylcarbamimidoyl)benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 10645628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).