ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

C25H36N2O8 — CID 54312800

IUPACethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H36N2O8/c1-11-32-19(28)17-14-12-16(13-15-17)18(26-20(29)33-23(2,3)4)27(21(30)34-24(5,6)7)22(31)35-25(8,9)10/h12-15H,11H2,1-10H3
InChIKeySMBWNTLAUWUDTG-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.72
Rot. Bonds3

About ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate

ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (PubChem CID 54312800) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
PubChem CID54312800
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Nameethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
SMILESCCOC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H36N2O8/c1-11-32-19(28)17-14-12-16(13-15-17)18(26-20(29)33-23(2,3)4)27(21(30)34-24(5,6)7)22(31)35-25(8,9)10/h12-15H,11H2,1-10H3
InChIKeySMBWNTLAUWUDTG-UHFFFAOYSA-N
XLogP5.72
TPSA120.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 57093155
sodium 4-[(E)-N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate
CID 118704844
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]benzoate
CID 177359460
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[ethyl(2-methylbutan-2-yl)amino]benzoate
CID 70850620
4-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]-N-(2-sulfanylethyl)carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl 4-methoxybenzoate
CID 71568711
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The IUPAC name of ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate (CID 54312800) is ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate.
What is the SMILES notation for ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The canonical SMILES for ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is CCOC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
The InChIKey is SMBWNTLAUWUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-11-32-19(28)17-14-12-16(13-15-17)18(26-20(29)33-23(2,3)4)27(21(30)34-24(5,6)7)22(31)35-25(8,9)10/h12-15H,11H2,1-10H3.
What are the key properties of ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate?
ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate has a molecular weight of 492.57 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N,N,N'-tris[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoate is sourced from PubChem (CID 54312800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).