tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate

C15H21N3O3 — CID 115997337

IUPACtert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc(OCC#N)c1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-5-4-6-13(11-12)20-10-7-16/h4-6,11,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyQOYWOUUDFQEVMO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.53
Rot. Bonds6

About tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate

tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate (PubChem CID 115997337) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
PubChem CID115997337
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nametert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cccc(OCC#N)c1
InChIInChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-5-4-6-13(11-12)20-10-7-16/h4-6,11,17H,8-10H2,1-3H3,(H,18,19)
InChIKeyQOYWOUUDFQEVMO-UHFFFAOYSA-N
XLogP2.53
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(cyanomethoxy)anilino]ethyl]carbamate
CID 115628902
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
N-[3-(cyanomethoxy)phenyl]-3,3-dimethylbutanamide
CID 43369167
N-[3-(cyanomethoxy)phenyl]-2-methoxy-2-methylpropanamide
CID 113233319
1-[3-(cyanomethoxy)phenyl]-3-ethylurea
CID 43175550
[3-(cyanomethoxy)phenyl]urea
CID 43369607
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374
tert-butyl N-[2-[3-(diethylcarbamoyl)anilino]ethyl]carbamate
CID 113268202
tert-butyl N-[3-oxo-3-[3-(trifluoromethoxy)anilino]propyl]carbamate
CID 38207855
tert-butyl N-[3-cyano-3-(3-methoxyanilino)propyl]carbamate
CID 102730605
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate (CID 115997337) is tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cccc(OCC#N)c1.
What is the InChIKey of tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate?
The InChIKey is QOYWOUUDFQEVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)21-14(19)18-9-8-17-12-5-4-6-13(11-12)20-10-7-16/h4-6,11,17H,8-10H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate?
tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(cyanomethoxy)anilino]ethyl]carbamate is sourced from PubChem (CID 115997337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).