2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

C23H40N4O4 — CID 118910887

IUPAC2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCNCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCNC(C)(C)C)c1
InChIInChI=1S/C23H40N4O4/c1-21(2,3)25-13-15-31-20(29)27-23(6,7)18-11-9-10-17(16-18)22(4,5)26-19(28)30-14-12-24-8/h9-11,16,24-25H,12-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyIVRDISYAKVYBOF-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.22
Rot. Bonds10

About 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate

2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 118910887) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID118910887
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCNCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCNC(C)(C)C)c1
InChIInChI=1S/C23H40N4O4/c1-21(2,3)25-13-15-31-20(29)27-23(6,7)18-11-9-10-17(16-18)22(4,5)26-19(28)30-14-12-24-8/h9-11,16,24-25H,12-15H2,1-8H3,(H,26,28)(H,27,29)
InChIKeyIVRDISYAKVYBOF-UHFFFAOYSA-N
XLogP3.22
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate (CID 118910887) is 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is CNCCOC(=O)NC(C)(C)c1cccc(C(C)(C)NC(=O)OCCNC(C)(C)C)c1.
What is the InChIKey of 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is IVRDISYAKVYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-21(2,3)25-13-15-31-20(29)27-23(6,7)18-11-9-10-17(16-18)22(4,5)26-19(28)30-14-12-24-8/h9-11,16,24-25H,12-15H2,1-8H3,(H,26,28)(H,27,29).
What are the key properties of 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate?
2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 436.60 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl N-[2-[3-[2-[2-(tert-butylamino)ethoxycarbonylamino]propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 118910887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).