ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate

C18H27N3O5 — CID 108864585

IUPACethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O5/c1-5-25-15(22)14-8-6-13(7-9-14)12-21-16(23)19-10-11-20-17(24)26-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,24)(H2,19,21,23)
InChIKeySWUXFRQOHUCTCB-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.19
Rot. Bonds7

About ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate

ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate (PubChem CID 108864585) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
PubChem CID108864585
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H27N3O5/c1-5-25-15(22)14-8-6-13(7-9-14)12-21-16(23)19-10-11-20-17(24)26-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,24)(H2,19,21,23)
InChIKeySWUXFRQOHUCTCB-UHFFFAOYSA-N
XLogP2.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-fluorophenyl)ethylcarbamoylamino]methyl]benzoate
CID 108902202
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
ethyl 4-[acetyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]benzoate
CID 113063271
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]methyl]benzoic acid
CID 84556078
ethyl 4-[[(2-fluorophenyl)methylcarbamoylamino]methyl]benzoate
CID 108897590
ethyl 4-[[(4-methylphenoxy)methylcarbamoylamino]methyl]benzoate
CID 108893112
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
[butanoyl(formyl)amino] 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 167044233
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
ethyl 2-(4-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91100750

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate (CID 108864585) is ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate is CCOC(=O)c1ccc(CNC(=O)NCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate?
The InChIKey is SWUXFRQOHUCTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-5-25-15(22)14-8-6-13(7-9-14)12-21-16(23)19-10-11-20-17(24)26-18(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,24)(H2,19,21,23).
What are the key properties of ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate?
ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate has a molecular weight of 365.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]methyl]benzoate is sourced from PubChem (CID 108864585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).