methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate

C21H32N4O6 — CID 154172525

IUPACmethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
SMILESCNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28)
InChIKeyITTVMKULXBQABD-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.42
Rot. Bonds4

About methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate

methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate (PubChem CID 154172525) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
PubChem CID154172525
Molecular FormulaC21H32N4O6
Molecular Weight436.51 g/mol
Exact Mass436.23
IUPAC Namemethyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
SMILESCNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28)
InChIKeyITTVMKULXBQABD-UHFFFAOYSA-N
XLogP3.42
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The IUPAC name of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate (CID 154172525) is methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate.
What is the SMILES notation for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The canonical SMILES for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate is CNc1ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
The InChIKey is ITTVMKULXBQABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-20(2,3)30-18(27)24-17(25-19(28)31-21(4,5)6)23-12-13-9-10-15(22-7)14(11-13)16(26)29-8/h9-11,22H,12H2,1-8H3,(H2,23,24,25,27,28).
What are the key properties of methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate?
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate is sourced from PubChem (CID 154172525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).