tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate

C19H27N3O4 — CID 126841229

IUPACtert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)CC#N)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22(25-15-16-9-5-4-6-10-16)14-8-7-13-21-17(23)11-12-20/h4-6,9-10H,7-8,11,13-15H2,1-3H3,(H,21,23)
InChIKeyKYEBRBDDEZBOQY-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.17
Rot. Bonds9

About tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate

tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate (PubChem CID 126841229) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
PubChem CID126841229
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCNC(=O)CC#N)OCc1ccccc1
InChIInChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22(25-15-16-9-5-4-6-10-16)14-8-7-13-21-17(23)11-12-20/h4-6,9-10H,7-8,11,13-15H2,1-3H3,(H,21,23)
InChIKeyKYEBRBDDEZBOQY-UHFFFAOYSA-N
XLogP3.17
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate (CID 126841229) is tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate is CC(C)(C)OC(=O)N(CCCCNC(=O)CC#N)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate?
The InChIKey is KYEBRBDDEZBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-19(2,3)26-18(24)22(25-15-16-9-5-4-6-10-16)14-8-7-13-21-17(23)11-12-20/h4-6,9-10H,7-8,11,13-15H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate?
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate has a molecular weight of 361.44 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 126841229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).